3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
-2.9530 0.6397 -2.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0442 0.8019 0.8779 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2640 -1.5052 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3727 2.3777 -1.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0198 -1.5632 -1.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0290 4.0990 -0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1470 -1.8536 -2.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8337 -1.9233 -2.4256 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1834 0.0783 -0.0240 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7336 -0.6072 1.2700 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1389 -2.0131 1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6568 1.5709 -0.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6397 -0.0475 -0.1085 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6028 -2.0130 1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1613 -1.4839 0.1176 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2764 -0.5415 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7687 -0.4117 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6463 1.8814 -1.5663 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0378 1.7997 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7410 -3.2033 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4166 -2.2893 3.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7811 0.8523 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6117 3.1506 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7902 -1.7002 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3054 -1.6698 -1.1337 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8477 -0.3324 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3090 -0.4024 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8673 0.9520 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3140 0.8804 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8436 2.2679 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2930 2.2089 1.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4043 0.0525 2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9668 2.2270 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2611 0.2993 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1205 -1.4309 2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2034 -3.0283 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5754 -2.1433 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6344 -0.8703 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7330 -1.1988 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3985 2.6114 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8326 -3.2273 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4622 -3.2159 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3808 -4.1531 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4840 -2.4272 3.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9065 -3.2010 3.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0590 -1.4673 3.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7758 1.0704 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4182 0.5985 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6079 3.2733 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4964 2.8581 -2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6214 -2.4904 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7669 0.4193 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2421 0.0306 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3871 -1.1175 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9312 -0.7914 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5748 -2.8265 -2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8047 1.6563 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2335 1.3552 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3722 0.2184 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9446 0.4410 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2312 2.7016 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7678 2.9358 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4005 1.5723 2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9368 1.8109 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6506 3.2108 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 48 1 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 18 1 0 0 0 0
4 50 1 0 0 0 0
5 17 2 0 0 0 0
6 23 2 0 0 0 0
7 24 2 0 0 0 0
8 25 1 0 0 0 0
8 56 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 22 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,3aS,6aS,9S,10R,10aR)-4-formyl-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-9-yl] 2-hydroxyoctanoate
4.2 InChl
InChI=1S/C23H34O8/c1-4-5-6-7-8-14(25)19(27)30-15-11-22(2,3)16-10-9-13(12-24)17-20(28)31-21(29)23(16,17)18(15)26/h9,12,14-18,20,25-26,28H,4-8,10-11H2,1-3H3/t14?,15-,16-,17+,18-,20-,23+/m0/s1
4.3 InChlKey
DSJKYHXDKAFGAJ-MCCJONFTSA-N
4.4 Canonical SMILES
CCCCCCC(C(=O)O[C@H]1CC([C@@H]2CC=C([C@H]3[C@]2([C@H]1O)C(=O)O[C@@H]3O)C=O)(C)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
