3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-0.5614 3.3567 0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8769 -0.5961 -0.2268 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2763 -2.1204 -0.8404 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7608 -2.1592 1.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8592 0.4974 -1.0768 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4110 1.3253 -0.6914 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5868 0.3261 -0.7777 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2608 2.2343 0.5524 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3039 -0.6746 -1.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6083 -0.0692 0.1609 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2079 -0.4680 -2.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4765 1.5587 1.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8075 0.9576 1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8405 -0.6103 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8111 1.3475 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5899 2.8359 1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1965 -1.3406 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3150 -2.2940 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3802 -0.3722 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3330 -1.6442 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6662 -2.0905 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5884 2.0177 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4918 0.9065 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7435 -0.7107 -2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5092 -1.6463 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9995 -0.8778 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7117 -1.4161 -2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4202 0.1487 -2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6923 2.3020 2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1301 0.7845 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2942 0.4877 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5017 1.7419 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 -0.0568 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0517 -1.3675 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2535 2.1736 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6331 0.7446 -2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2834 1.7774 -2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0988 3.3432 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2711 2.0897 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4196 3.5992 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1006 3.8452 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5099 -3.0376 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2726 -1.7553 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2540 -2.8581 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3266 -0.9181 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4582 0.1767 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3199 0.3441 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1324 -2.5817 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0260 -2.9316 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5685 -2.4193 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3870 -1.2728 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 41 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 48 1 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 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
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3aR,4R,7S,7aS)-7-hydroxy-1-(2-hydroxy-2-methylpropyl)-3a,7-dimethyl-2,3,4,5,6,7a-hexahydro-1H-inden-4-yl] acetate
4.2 InChl
InChI=1S/C17H30O4/c1-11(18)21-13-7-9-17(5,20)14-12(10-15(2,3)19)6-8-16(13,14)4/h12-14,19-20H,6-10H2,1-5H3/t12-,13-,14+,16+,17+/m1/s1
4.3 InChlKey
NPBYTIHOCDRNRJ-BJMQQELFSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1CC[C@]([C@@H]2[C@]1(CC[C@@H]2CC(C)(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
