3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
-3.3074 2.3684 1.3627 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4785 1.6579 1.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5564 0.7550 -0.4849 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2814 1.4394 0.8910 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8885 -0.6800 -1.2544 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6240 -0.0285 -0.0331 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7440 -1.6364 -0.7512 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3226 0.4554 -2.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7137 0.9742 -0.4744 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1715 -1.1003 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3872 1.4559 -2.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1464 2.0435 -1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8616 -1.5358 -2.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2935 -2.6340 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0736 -2.0543 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 -0.9322 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2949 1.6919 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5871 -1.9352 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1201 -3.9574 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8021 -1.2569 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7783 -1.0863 2.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8449 -0.8005 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7249 3.1018 2.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0647 -0.1009 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6779 1.4718 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0786 2.3232 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8677 0.5364 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3825 -2.1853 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5704 1.0341 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8209 0.0342 -3.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5358 0.4471 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6115 -0.6247 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9805 -1.6673 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9063 2.2671 -3.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0893 0.9832 -3.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 2.7145 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9595 2.6806 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3436 -1.9285 -3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2625 -2.3966 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7223 -0.9673 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5317 -2.8448 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3860 -1.5171 2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2157 -0.3697 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8906 -0.2086 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2625 -2.7157 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8769 -2.4536 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5671 -4.3680 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5258 -4.6595 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4908 -2.0285 2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0449 -0.3238 2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7418 -0.8099 2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8160 -0.9677 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4555 3.8665 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1433 2.4220 3.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8465 3.5943 2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8314 -0.8455 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8428 0.5104 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2761 3.0255 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3050 1.6892 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9754 2.8937 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 17 2 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate
4.2 InChl
InChI=1S/C22H34O4/c1-15(12-14-26-17(3)23)8-10-19-16(2)9-11-20-18(21(24)25-5)7-6-13-22(19,20)4/h12,18-20H,2,6-11,13-14H2,1,3-5H3/b15-12+/t18-,19-,20+,22-/m0/s1
4.3 InChlKey
MGQMYSVCEMGOPL-WQTQMUQDSA-N
4.4 Canonical SMILES
CC(=CCOC(=O)C)CCC1C(=C)CCC2C1(CCCC2C(=O)OC)C
4.5 lsomeric SMILES
C/C(=C\COC(=O)C)/CC[C@H]1C(=C)CC[C@H]2[C@]1(CCC[C@@H]2C(=O)OC)C
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
