3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
3.1297 -0.3542 -1.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9903 -0.1694 -0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6213 1.9933 2.7686 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3788 1.5110 -2.4039 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0763 -0.6562 0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7616 2.5358 -0.6389 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0438 -1.0329 1.0833 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9671 -1.0444 -0.1776 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4341 -0.6466 0.1578 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1618 0.3552 1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5688 0.6453 0.9661 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4417 -1.2897 0.6627 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5984 0.7126 2.1476 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7787 -2.3503 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6190 -2.5424 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 -2.1387 2.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6458 -2.5920 -1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4962 1.6370 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0449 0.9796 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7415 -3.2420 -1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0193 2.8822 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3268 0.0309 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7544 1.2244 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7704 1.9982 -1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0539 1.5533 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 -0.2723 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9656 -1.4578 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4696 0.3851 2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2323 1.1452 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5922 0.7237 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0106 -1.4396 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9525 0.0123 2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6406 -2.5933 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4798 -3.4407 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1529 -2.0774 3.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5032 -2.0607 2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3287 -3.1462 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9199 -1.8230 -2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7515 -3.5577 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0178 1.9637 3.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7709 -3.1055 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5191 -4.1494 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5969 3.3728 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0333 3.4530 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2470 2.8287 -2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2991 1.3453 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4353 2.4063 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7761 0.9967 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1266 2.9996 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 40 1 0 0 0 0
4 19 2 0 0 0 0
5 22 2 0 0 0 0
6 24 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aS,4S,5aR,6S,9aS,9bR)-4-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] 2-(hydroxymethyl)prop-2-enoate
4.2 InChl
InChI=1S/C19H24O6/c1-9-5-6-13(24-17(22)10(2)8-20)19(4)7-12(21)14-11(3)18(23)25-16(14)15(9)19/h12-16,20-21H,1-3,5-8H2,4H3/t12-,13-,14-,15+,16-,19-/m0/s1
4.3 InChlKey
OMORBYPKHRIIQY-XZJODHTNSA-N
4.4 Canonical SMILES
C[C@@]12C[C@@H]([C@H]3[C@@H]([C@H]1C(=C)CC[C@@H]2OC(=O)C(=C)CO)OC(=O)C3=C)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
