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番泻苷 B | 128-57-4

番泻苷 B
Sennoside B
128-57-4
C42H38O20
862.7391
番泻苷 B 数据

Mol:

128-57-4.mol    by:chem960.com
ChemDraw08031019472D

…………

0-2375.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1396.0000-2979.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
698.0000-1770.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1048.0000-2375.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1746.0000-6002.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2095.0000-5397.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1745.0000-2778.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1396.0000-3382.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1047.0000-1569.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1047.0000-1166.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1395.0000-1770.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1395.0000 -964.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1395.0000-2173.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1745.0000-1569.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1395.0000 -561.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1745.0000-1166.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2094.0000-1770.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1744.0000 -360.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2094.0000 -964.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
348.0000-3181.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-350.0000-3181.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
9 63 1 6 0 0 0
10 17 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
19 14 1 6 0 0 0
15 18 2 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 64 1 1 0 0 0
17 22 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
21 28 2 0 0 0 0
22 29 1 0 0 0 0
22 30 2 0 0 0 0
23 31 1 0 0 0 0
24 32 1 1 0 0 0
24 33 1 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
26 36 2 0 0 0 0
27 34 1 0 0 0 0
27 37 2 0 0 0 0
28 38 1 0 0 0 0
31 39 1 6 0 0 0
31 40 1 0 0 0 0
33 40 1 0 0 0 0
33 41 1 6 0 0 0
34 42 2 0 0 0 0
35 43 1 0 0 0 0
35 44 2 0 0 0 0
36 44 1 0 0 0 0
36 45 1 0 0 0 0
37 46 1 0 0 0 0
37 47 1 0 0 0 0
38 47 2 0 0 0 0
39 48 1 0 0 0 0
40 49 1 1 0 0 0
45 50 1 0 0 0 0
45 51 2 0 0 0 0
52 46 1 6 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
53 55 1 0 0 0 0
54 56 1 1 0 0 0
54 57 1 0 0 0 0
55 58 1 6 0 0 0
55 59 1 0 0 0 0
57 59 1 0 0 0 0
57 60 1 6 0 0 0
58 61 1 0 0 0 0
59 62 1 1 0 0 0
M END
番泻苷 B MDL: MFCD00151528

番泻苷 B InChIKey: IPQVTOJGNYVQEO-AIFLABODSA-N

番泻苷 B Inchi: 1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1

番泻苷 B SMILES: O(C1=C([H])C([H])=C([H])C2=C1C(C1C(=C([H])C(C(=O)O[H])=C([H])C=1[C@@]2([H])[C@@]1([H])C2C([H])=C(C(=O)O[H])C([H])=C(C=2C(C2C(=C([H])C([H])=C([H])C1=2)O[C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[H])O[H])O[H])=O)O[H])O[H])=O)[C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[H])O[H])O[H]

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