Überarbeitungsverlauf[Zurück]
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Code der zweiten Antwort hineinkopiert
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Das folgende `molfile` habe ich auf http://chimpsky.uwaterloo.ca/mol2chemfig/webiface als Input verwendet:
Marvin 05271010542D
76 80 0 0 1 0 999 V2000
1.3623 -3.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5058 -6.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6478 -2.6837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0016 -6.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3624 -3.9212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7914 -6.3963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0768 -2.6836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 -6.8088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 -4.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7914 -5.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 -5.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5058 -7.6338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9740 -7.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9740 -6.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2595 -7.9693 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1733 -8.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3663 -8.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9538 -8.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6885 -7.9693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4422 -6.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4422 -7.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7277 -6.3963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6414 -5.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8345 -5.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4220 -6.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1566 -6.3963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5856 -6.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5856 -5.5713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8712 -6.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3001 -6.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0146 -5.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3001 -5.1588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7290 -5.1588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3001 -4.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0146 -6.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1579 -5.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4435 -5.5713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8724 -5.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4435 -6.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1579 -4.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5856 -3.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5856 -3.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8710 -2.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8710 -4.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1566 -3.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1566 -3.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6261 -4.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6261 -5.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9117 -3.9982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8254 -3.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0184 -3.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6059 -3.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3406 -3.9982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7696 -3.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0551 -4.4107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4841 -4.4107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0551 -5.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7695 -3.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7695 -5.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1985 -6.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1985 -5.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4840 -6.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4840 -5.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7695 -6.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7695 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9130 -4.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0550 -0.2856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.6275 -3.9982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7695 -1.5232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1985 -3.9982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4840 -0.2856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4840 -1.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1985 -3.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4840 -2.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9130 -5.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1579 -6.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 6 1 0 0 0 0
2 4 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 8 1 1 0 0 0
9 11 1 0 0 0 0
10 11 1 0 0 0 0
12 2 1 0 0 0 0
13 14 1 0 0 0 0
15 13 1 0 0 0 0
15 16 1 0 0 0 0
15 12 1 6 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 12 1 0 0 0 0
19 13 2 0 0 0 0
20 21 2 0 0 0 0
22 20 1 0 0 0 0
22 23 1 0 0 0 0
22 14 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 14 1 0 0 0 0
26 20 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
26 29 1 0 0 0 0
27 30 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 28 1 1 0 0 0
35 31 2 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
37 33 1 6 0 0 0
37 39 1 0 0 0 0
40 36 1 0 0 0 0
34 41 1 0 0 0 0
41 42 1 0 0 0 0
43 42 2 0 0 0 0
44 41 2 0 0 0 0
45 43 1 0 0 0 0
46 44 1 0 0 0 0
46 45 2 0 0 0 0
47 48 2 0 0 0 0
49 47 1 0 0 0 0
49 50 1 0 0 0 0
49 40 1 1 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 40 1 0 0 0 0
53 47 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
55 57 1 0 0 0 0
55 53 1 6 0 0 0
58 54 2 0 0 0 0
57 59 1 0 0 0 0
61 60 1 0 0 0 0
62 60 2 0 0 0 0
63 61 2 0 0 0 0
64 62 1 0 0 0 0
59 63 1 0 0 0 0
59 64 2 0 0 0 0
65 67 2 0 0 0 0
65 69 1 0 0 0 0
65 71 1 0 0 0 0
66 70 1 0 0 0 0
66 68 1 0 0 0 0
69 72 1 0 0 0 0
70 73 1 0 0 0 0
70 56 1 1 0 0 0
72 74 1 0 0 0 0
73 74 1 0 0 0 0
75 66 2 0 0 0 0
39 76 1 0 0 0 0
M END
Damit habe ich folgenden LaTeX-Code erhalten:
\documentclass{article}
\usepackage{mol2chemfig} % this package loads chemfig and defines
\pagestyle{empty} % a few auxiliary macros
\begin{document}
\chemname{\chemfig{
HN% 3
=[:330,,2]% 1
(
-[:30,,,1]NH_2% 7
)
-[:270,,,2]HN% 5
-[:330,,2]% 9
-[:270]% 11
-[:330]% 10
-[:270]% 6
(
<[:210,,,2]H_2N% 8
)
-[:330]% 2
(
=[:25.2,0.664]O% 4
)
-[:270]N% 12
>:[:336]% 15
(
-[:264]% 16
-[:192]% 17
-[:120]% 18
-[:48]\phantom{N}% -> 12
)
-[:30]% 13
(
=[:330]O% 19
)
-[:90]N% 14
>[:24]% 22
(
-[:96]% 23
-[:168]% 24
-[:240]% 25
-[:312]\phantom{N}% -> 14
)
-[:330]% 20
(
=[:270]O% 21
)
-[:30]\mcfabove{N}{H}% 26
-[:330]% 29
-[:30]% 27
(
=[:330]O% 30
)
-[:90,,,2]HN% 28
>[:30,,2]% 32
(
-[:90]% 34
-[:150]% 41
-[:90]% 42
=^[:150]% 43
-[:210]% 45
=^[:270]% 46
-[:330]% 44
=^[:30]% -> 41
)
-[:330]% 31
(
=[:270]O% 35
)
-[:30]\mcfabove{N}{H}% 33
>:[:330]% 37
(
-[:270]% 39
-[:330,,,1]OH% 76
)
-[:30]% 36
(
=[:330]O% 38
)
-[:90]N% 40
>[:24]% 49
(
-[:96]% 50
-[:168]% 51
-[:240]% 52
-[:312]\phantom{N}% -> 40
)
-[:330]% 47
(
=[:270]O% 48
)
-[:30]\mcfabove{N}{H}% 53
>:[:330]% 55
(
-[:270]% 57
-[:330]% 59
-[:30]% 63
=_[:330]% 61
-[:270]% 60
=_[:210]% 62
-[:150]% 64
=_[:90]% -> 59
)
-[:30]% 54
(
=[:90]O% 58
)
-[:330]\mcfbelow{N}{H}% 56
>[:30]% 70
(
-[:330]% 66
(
=[:270]O% 75
)
-[:30,,,1]OH% 68
)
-[:90]% 73
-[:150]% 74
-[:90]% 72
-[:150,,,2]HN% 69
-[:90,,2]% 65
(
-[:30,,,1]NH_2% 71
)
=[:150,,,2]HN% 67
}}{Bradykinin}
\end{document}
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Code Markup
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\documentclass{article}
\usepackage{mol2chemfig} % this package loads chemfig and defines
\pagestyle{empty} % a few auxiliary macros
\begin{document}
\chemname{\chemfig{
HN% 3
=[:330,,2]% 1
(
-[:30,,,1]NH_2% 7
)
-[:270,,,2]HN% 5
-[:330,,2]% 9
-[:270]% 11
-[:330]% 10
-[:270]% 6
(
<[:210,,,2]H_2N% 8
)
-[:330]% 2
(
=[:25.2,0.664]O% 4
)
-[:270]N% 12
>:[:336]% 15
(
-[:264]% 16
-[:192]% 17
-[:120]% 18
-[:48]\phantom{N}% -> 12
)
-[:30]% 13
(
=[:330]O% 19
)
-[:90]N% 14
>[:24]% 22
(
-[:96]% 23
-[:168]% 24
-[:240]% 25
-[:312]\phantom{N}% -> 14
)
-[:330]% 20
(
=[:270]O% 21
)
-[:30]\mcfabove{N}{H}% 26
-[:330]% 29
-[:30]% 27
(
=[:330]O% 30
)
-[:90,,,2]HN% 28
>[:30,,2]% 32
(
-[:90]% 34
-[:150]% 41
-[:90]% 42
=^[:150]% 43
-[:210]% 45
=^[:270]% 46
-[:330]% 44
=^[:30]% -> 41
)
-[:330]% 31
(
=[:270]O% 35
)
-[:30]\mcfabove{N}{H}% 33
>:[:330]% 37
(
-[:270]% 39
-[:330,,,1]OH% 76
)
-[:30]% 36
(
=[:330]O% 38
)
-[:90]N% 40
>[:24]% 49
(
-[:96]% 50
-[:168]% 51
-[:240]% 52
-[:312]\phantom{N}% -> 40
)
-[:330]% 47
(
=[:270]O% 48
)
-[:30]\mcfabove{N}{H}% 53
>:[:330]% 55
(
-[:270]% 57
-[:330]% 59
-[:30]% 63
=_[:330]% 61
-[:270]% 60
=_[:210]% 62
-[:150]% 64
=_[:90]% -> 59
)
-[:30]% 54
(
=[:90]O% 58
)
-[:330]\mcfbelow{N}{H}% 56
>[:30]% 70
(
-[:330]% 66
(
=[:270]O% 75
)
-[:30,,,1]OH% 68
)
-[:90]% 73
-[:150]% 74
-[:90]% 72
-[:150,,,2]HN% 69
-[:90,,2]% 65
(
-[:30,,,1]NH_2% 71
)
=[:150,,,2]HN% 67
}}{Bradykinin}
\end{document}
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\documentclass{article}
\usepackage{mol2chemfig} % this package loads chemfig and defines
\pagestyle{empty} % a few auxiliary macros
\begin{document}\chemname{\chemfig{
\begin{document}
\chemname{\chemfig{
HN% 3
=[:330,,2]% 1
(
-[:30,,,1]NH_2% 7
)
-[:270,,,2]HN% 5
-[:330,,2]% 9
-[:270]% 11
-[:330]% 10
-[:270]% 6
(
<[:210,,,2]H_2N% 8
)
-[:330]% 2
(
=[:25.2,0.664]O% 4
)
-[:270]N% 12
>:[:336]% 15
(
-[:264]% 16
-[:192]% 17
-[:120]% 18
-[:48]\phantom{N}% -> 12
)
-[:30]% 13
(
=[:330]O% 19
)
-[:90]N% 14
>[:24]% 22
(
-[:96]% 23
-[:168]% 24
-[:240]% 25
-[:312]\phantom{N}% -> 14
)
-[:330]% 20
(
=[:270]O% 21
)
-[:30]\mcfabove{N}{H}% 26
-[:330]% 29
-[:30]% 27
(
=[:330]O% 30
)
-[:90,,,2]HN% 28
>[:30,,2]% 32
(
-[:90]% 34
-[:150]% 41
-[:90]% 42
=^[:150]% 43
-[:210]% 45
=^[:270]% 46
-[:330]% 44
=^[:30]% -> 41
)
-[:330]% 31
(
=[:270]O% 35
)
-[:30]\mcfabove{N}{H}% 33
>:[:330]% 37
(
-[:270]% 39
-[:330,,,1]OH% 76
)
-[:30]% 36
(
=[:330]O% 38
)
-[:90]N% 40
>[:24]% 49
(
-[:96]% 50
-[:168]% 51
-[:240]% 52
-[:312]\phantom{N}% -> 40
)
-[:330]% 47
(
=[:270]O% 48
)
-[:30]\mcfabove{N}{H}% 53
>:[:330]% 55
(
-[:270]% 57
-[:330]% 59
-[:30]% 63
=_[:330]% 61
-[:270]% 60
=_[:210]% 62
-[:150]% 64
=_[:90]% -> 59
)
-[:30]% 54
(
=[:90]O% 58
)
-[:330]\mcfbelow{N}{H}% 56
>[:30]% 70
(
-[:330]% 66
(
=[:270]O% 75
)
-[:30,,,1]OH% 68
)
-[:90]% 73
-[:150]% 74
-[:90]% 72
-[:150,,,2]HN% 69
-[:90,,2]% 65
(
-[:30,,,1]NH_2% 71
)
=[:150,,,2]HN% 67
}}{Bradykinin}
\end{document}
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1 |
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\documentclass{article}
\usepackage{mol2chemfig} % this package loads chemfig and defines
\pagestyle{empty} % a few auxiliary macros
\begin{document}\chemname{\chemfig{
HN% 3
=[:330,,2]% 1
(
-[:30,,,1]NH_2% 7
)
-[:270,,,2]HN% 5
-[:330,,2]% 9
-[:270]% 11
-[:330]% 10
-[:270]% 6
(
<[:210,,,2]H_2N% 8
)
-[:330]% 2
(
=[:25.2,0.664]O% 4
)
-[:270]N% 12
>:[:336]% 15
(
-[:264]% 16
-[:192]% 17
-[:120]% 18
-[:48]\phantom{N}% -> 12
)
-[:30]% 13
(
=[:330]O% 19
)
-[:90]N% 14
>[:24]% 22
(
-[:96]% 23
-[:168]% 24
-[:240]% 25
-[:312]\phantom{N}% -> 14
)
-[:330]% 20
(
=[:270]O% 21
)
-[:30]\mcfabove{N}{H}% 26
-[:330]% 29
-[:30]% 27
(
=[:330]O% 30
)
-[:90,,,2]HN% 28
>[:30,,2]% 32
(
-[:90]% 34
-[:150]% 41
-[:90]% 42
=^[:150]% 43
-[:210]% 45
=^[:270]% 46
-[:330]% 44
=^[:30]% -> 41
)
-[:330]% 31
(
=[:270]O% 35
)
-[:30]\mcfabove{N}{H}% 33
>:[:330]% 37
(
-[:270]% 39
-[:330,,,1]OH% 76
)
-[:30]% 36
(
=[:330]O% 38
)
-[:90]N% 40
>[:24]% 49
(
-[:96]% 50
-[:168]% 51
-[:240]% 52
-[:312]\phantom{N}% -> 40
)
-[:330]% 47
(
=[:270]O% 48
)
-[:30]\mcfabove{N}{H}% 53
>:[:330]% 55
(
-[:270]% 57
-[:330]% 59
-[:30]% 63
=_[:330]% 61
-[:270]% 60
=_[:210]% 62
-[:150]% 64
=_[:90]% -> 59
)
-[:30]% 54
(
=[:90]O% 58
)
-[:330]\mcfbelow{N}{H}% 56
>[:30]% 70
(
-[:330]% 66
(
=[:270]O% 75
)
-[:30,,,1]OH% 68
)
-[:90]% 73
-[:150]% 74
-[:90]% 72
-[:150,,,2]HN% 69
-[:90,,2]% 65
(
-[:30,,,1]NH_2% 71
)
=[:150,,,2]HN% 67
}}{Bradykinin}
\end{document}
