3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
1.9719 1.1542 1.5232 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0679 -1.3663 1.4274 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1682 -0.8282 -0.6945 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8581 0.7118 -0.6033 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0879 1.3273 0.1097 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2344 -1.8067 0.0744 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6597 -0.9471 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2328 0.4583 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1771 -1.9125 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4660 1.1663 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7588 -0.6311 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6471 0.5629 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3074 2.8066 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8118 -3.2328 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9189 1.0616 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9156 1.4826 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5167 -0.0070 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1143 -1.1030 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 1.0868 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1978 -1.6536 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7647 -1.2908 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1435 0.5537 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4726 0.6883 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8832 -2.3049 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1516 -2.6487 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4523 2.0565 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7929 -0.8364 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2516 -0.4100 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4978 3.4191 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3766 2.9972 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2314 3.1618 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7101 -3.2797 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0551 -3.6141 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 -3.9211 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7922 1.4789 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7083 1.9438 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4875 -2.0133 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4592 2.1743 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7636 2.0028 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3311 0.6373 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3813 0.3966 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7912 -0.3433 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8650 -0.8842 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 35 1 0 0 0 0
2 6 1 0 0 0 0
2 37 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 19 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 14 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 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 12 2 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 36 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 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3aR,4S,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol
4.2 InChl
InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13-,14+,15+/m1/s1
4.3 InChlKey
IWQURBSTAIRNAE-KBXIAJHMSA-N
4.4 Canonical SMILES
CC(C)C1=CC2C(CCC2(C)O)C(CC1)(C)O
4.5 lsomeric SMILES
CC(C)C1=C[C@@H]2[C@@H](CC[C@]2(C)O)[C@@](CC1)(C)O
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
