COMPOUND: C09426
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Entry
C09426 Compound
Name
Eschscholtzidine;
(5S)-5,6,11,12-Tetrahydro-8,9-dimethoxy-14-methyl-benzo[5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,11-imine
Formula
C20H21NO4
Exact mass
339.1471
Mol weight
339.38
Structure
Mol file
KCF file
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Other DBs
CAS:
6451-67-8
PubChem:
11617
ChEBI:
4850
KNApSAcK:
C00001855
NIKKAJI:
J742.861H
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KCF data
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ATOM 25
1 C8y C 29.5512 -18.9360
2 C1y C 28.6046 -17.9651
3 C8y C 29.5335 -20.3024
4 C8x C 30.7360 -18.2692
5 N1y N 27.0471 -19.0870
6 C1x C 27.2500 -17.9476
7 C1x C 28.5707 -21.2360
8 C8x C 30.7009 -20.9844
9 C8y C 31.9032 -18.9513
10 C1y C 27.2032 -21.2183
11 C1a C 28.3216 -19.3193
12 C8y C 26.2862 -18.9011
13 C8y C 31.8857 -20.3258
14 O2a O 33.0592 -18.2868
15 C8y C 26.2628 -20.2557
16 C8x C 25.1188 -18.1874
17 O2a O 33.0416 -20.9961
18 C1a C 34.2278 -18.9513
19 C8x C 25.0662 -20.9084
20 C1a C 34.2161 -20.3141
21 C8y C 23.9685 -20.2147
22 C8y C 23.9253 -18.8544
23 O2x O 22.6402 -18.4064
24 C1x C 21.8151 -19.4900
25 O2x O 22.5971 -20.6046
BOND 29
1 2 6 1
2 3 7 1
3 3 8 1
4 4 9 2
5 10 5 1 #Down
6 5 11 1
7 6 12 1
8 8 13 2
9 9 14 1
10 10 15 1
11 12 16 1
12 13 17 1
13 14 18 1
14 15 19 1
15 16 22 2
16 17 20 1
17 19 21 2
18 7 10 1
19 9 13 1
20 12 15 2
21 1 2 1
22 1 3 2
23 1 4 1
24 2 5 1 #Down
25 21 22 1
26 22 23 1
27 23 24 1
28 24 25 1
29 25 21 1
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