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
0.9914 2.8935 1.2185 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6678 -2.6329 -1.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2392 -0.3661 -0.4452 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5044 0.6253 0.4847 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1521 1.9866 0.1325 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2576 -1.8246 0.0626 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6197 0.2656 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6276 1.6006 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1359 -2.3109 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0003 0.6057 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3152 -1.8230 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 -0.4138 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6262 2.6524 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2563 -2.0817 1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2698 -0.2057 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8795 0.1752 1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5568 0.8537 -1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7313 -0.3733 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7371 0.4090 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7189 0.4385 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4776 -0.3427 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0779 1.4787 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2223 2.3573 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3137 -2.0272 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1422 -3.4093 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4766 1.5496 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1397 -2.5137 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1087 -1.9302 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4131 2.9778 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2006 3.5607 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6860 1.9966 -2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1730 -3.1178 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2958 -1.9720 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0811 -1.4223 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0462 3.1046 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.1339 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5707 -2.3731 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5536 1.1596 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6321 -0.5619 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9722 0.2103 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0850 0.5975 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2076 1.8496 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6357 0.9299 -1.4141 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,4R,8aS)-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-BARDWOONSA-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
