3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
2.7187 1.5635 1.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 -2.1057 1.3746 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0507 1.8568 1.1482 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 0.5313 0.2675 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1025 -0.6929 -0.6150 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8539 1.5881 0.0382 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8011 -2.0662 0.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7165 1.0321 0.0271 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5838 -0.4626 -0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 1.0425 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7866 -0.0704 -0.1582 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7087 -2.3662 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5927 -1.2778 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2082 0.4888 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4637 3.0438 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4542 -3.2214 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3953 1.7054 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2354 -0.5892 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7912 0.2441 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5612 -0.6372 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7311 1.6649 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8916 -0.9942 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2333 -0.7831 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7086 1.3781 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2103 1.3200 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6940 -0.4311 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8402 -3.2694 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1093 -2.6133 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5313 -1.7734 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1815 -0.9643 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3813 0.8071 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9374 3.4540 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8426 3.1746 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3576 3.6660 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5471 -3.1693 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1476 -3.2207 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1836 -4.1906 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4709 2.1551 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 -2.9913 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0877 1.2938 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8053 2.5669 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4412 2.0333 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1354 1.4802 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2210 -0.1403 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3808 -1.2976 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9737 -1.1479 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 38 1 0 0 0 0
2 7 1 0 0 0 0
2 39 1 0 0 0 0
3 8 1 0 0 0 0
3 40 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 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
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3aR,4S,7S,8R,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol
4.2 InChl
InChI=1S/C15H28O3/c1-9(2)10-5-7-14(3,17)11-6-8-15(4,18)12(11)13(10)16/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12+,13+,14-,15-/m0/s1
4.3 InChlKey
CXQOZINRAFPQEX-ZYIYBEKCSA-N
4.4 Canonical SMILES
CC(C)C1CCC(C2CCC(C2C1O)(C)O)(C)O
4.5 lsomeric SMILES
CC(C)[C@@H]1CC[C@]([C@@H]2CC[C@]([C@H]2[C@@H]1O)(C)O)(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
