COMPOUND: C17411
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Entry
C17411 Compound
Name
o-Methylpsychotrine;
1',2'-Dehydroemetin
Formula
C29H38N2O4
Exact mass
478.2832
Mol weight
478.623
Structure
Mol file
KCF file
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Other DBs
CAS:
523-01-3
PubChem:
96023761
ChEBI:
81067
NIKKAJI:
J182.282I
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KCF data
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ATOM 35
1 C1y C 24.3600 -16.3800
2 C8y C 23.1700 -15.6800
3 N1y N 25.6200 -15.7500
4 C1x C 24.3600 -17.7800
5 C8y C 23.1700 -14.2800
6 C8x C 21.9800 -16.3800
7 C1x C 26.8100 -16.4500
8 C1x C 25.6200 -14.3500
9 C1y C 25.5500 -18.4800
10 C8x C 21.9800 -13.5800
11 C1x C 24.3600 -13.5800
12 C8y C 20.7200 -15.6800
13 C1y C 26.8100 -17.8500
14 C8y C 20.7200 -14.2800
15 O2a O 19.5300 -16.3800
16 C1b C 28.0000 -18.5500
17 O2a O 19.5300 -13.5800
18 C1a C 18.3400 -15.6800
19 C1a C 29.1900 -17.7800
20 C1a C 18.3400 -14.2800
21 C1b C 25.5500 -19.9500
22 C2y C 24.3600 -20.5800
23 C8y C 24.2900 -21.9800
24 N2x N 23.1700 -19.8800
25 C8y C 23.1000 -22.6800
26 C8x C 25.4800 -22.7500
27 C1x C 21.9100 -20.5800
28 C8x C 23.0300 -24.0800
29 C1x C 21.9100 -21.9800
30 C8y C 25.4800 -24.1500
31 C8y C 24.2200 -24.7800
32 O2a O 26.6700 -24.8500
33 O2a O 24.2200 -26.1800
34 C1a C 26.6700 -26.2500
35 C1a C 23.0300 -26.8800
BOND 39
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 2
5 2 6 1
6 3 7 1
7 3 8 1
8 4 9 1
9 5 10 1
10 5 11 1
11 6 12 2
12 7 13 1
13 10 14 2
14 12 15 1
15 13 16 1 #Down
16 14 17 1
17 15 18 1
18 16 19 1
19 17 20 1
20 8 11 1
21 9 13 1
22 12 14 1
23 21 22 1
24 22 23 1
25 22 24 2
26 23 25 2
27 23 26 1
28 24 27 1
29 25 28 1
30 25 29 1
31 26 30 2
32 28 31 2
33 30 32 1
34 31 33 1
35 32 34 1
36 27 29 1
37 30 31 1
38 9 21 1 #Up
39 33 35 1
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