3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 1 0 0 0 0 0999 V2000
-2.2404 1.9357 -0.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4122 1.0916 1.3164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9465 -1.6021 1.4826 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6254 -3.6929 -0.5354 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2129 1.2789 1.9193 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3259 4.2135 -0.6439 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8586 -0.5090 -0.1416 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5328 -0.9598 0.5764 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1093 -1.4222 0.1451 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2543 0.9693 0.0375 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3184 -0.5778 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9599 -0.5639 0.5149 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5069 -2.5031 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3667 1.3275 -0.9315 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3199 -0.9550 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 -0.5625 -0.3323 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6276 0.5463 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7580 -2.8638 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2280 0.1491 0.5850 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2930 -3.2433 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3150 -0.2935 1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3360 0.9402 -0.1302 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5575 -1.4545 1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7001 -1.9647 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9997 0.2691 -1.3549 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1049 0.6975 1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2927 2.8028 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8465 -1.9785 -1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5276 1.3171 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3243 1.0408 -1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0879 -1.2479 -1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8616 3.1240 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7910 1.3408 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2515 3.7282 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5256 1.5700 2.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1772 -1.9479 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6445 -0.6333 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5692 1.1447 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4516 0.4003 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2320 -1.2966 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9071 -2.7813 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5094 -2.9430 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0599 1.0917 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2231 -1.5225 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1158 -1.1906 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0610 0.0530 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4262 0.8077 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9976 0.7865 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6612 -0.5435 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2139 -4.3229 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9118 -3.0286 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6485 0.7462 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5209 -0.6064 2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1375 -0.6981 2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9084 1.8945 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7029 -0.4552 2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8597 -1.9939 2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5122 -1.9861 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8572 -2.5077 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0011 -2.5403 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4103 0.5074 -2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5059 -1.5488 -2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0847 -3.0259 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1332 1.9894 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0838 0.5106 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2902 2.3141 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4878 0.5748 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8003 -1.6191 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2868 3.4508 -1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0300 4.7820 -0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6180 1.5445 2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4466 1.8161 2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1006 -1.4747 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1713 -3.0334 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 32 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 12 1 0 0 0 0
3 68 1 0 0 0 0
4 18 2 0 0 0 0
5 26 2 0 0 0 0
6 32 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 37 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 21 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
13 20 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 25 1 0 0 0 0
22 29 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 28 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
25 61 1 0 0 0 0
27 32 1 0 0 0 0
27 34 2 0 0 0 0
28 31 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 33 1 0 0 0 0
29 35 2 0 0 0 0
30 33 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 36 2 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,5aR,9S,9aS,9bS)-9-[[(3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl]-5a,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2,6-dione
4.2 InChl
InChI=1S/C30H38O6/c1-15-7-9-20-24(22-16(2)6-8-18(15)22)36-27(33)30(20,34)14-28(4)12-11-21(31)29(5)13-10-19-17(3)26(32)35-23(19)25(28)29/h18-20,22-25,34H,1-3,6-14H2,4-5H3/t18-,19-,20+,22-,23-,24-,25-,28-,29-,30+/m0/s1
4.3 InChlKey
DLIISCBVNDNVDV-CSRVTHLVSA-N
4.4 Canonical SMILES
C[C@]1(CCC(=O)[C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C)C[C@]4([C@@H]5CCC(=C)[C@@H]6CCC(=C)[C@@H]6[C@H]5OC4=O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 连钱草 |
Glechomae Herba |
- |
| 木香 |
Common Aucklandia Root |
Radix Aucklandiae |
7. 相关靶点
8. 相关疾病
