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
0.6780 -0.4410 -1.5355 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4069 -2.5114 0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4352 -0.0887 -0.1666 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0936 1.3907 -0.1000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7965 -0.0369 0.5787 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1484 2.2323 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3533 1.3222 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4771 -1.1606 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2045 1.6036 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7810 -1.1589 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5679 1.9229 -1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8737 -1.2808 -0.1736 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5567 1.0350 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8590 -0.1680 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0633 -1.2314 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0808 -0.9663 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2970 -0.4628 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6063 -0.0195 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0713 2.5275 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 3.1564 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7054 1.3947 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1675 1.6550 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5652 -1.0308 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0164 -2.1353 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3449 2.6873 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8872 1.2419 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3497 -2.1161 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3058 1.2612 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0329 2.9102 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2600 2.0510 -2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7958 -1.3964 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1918 0.2607 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3758 1.7286 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2386 -0.2866 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9944 -1.7976 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3275 -1.8385 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6580 -0.1087 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7191 -1.8513 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8830 -0.8264 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6976 -1.2588 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3661 -0.7814 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9470 0.4111 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8777 -3.2386 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 32 1 0 0 0 0
2 12 1 0 0 0 0
2 43 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aS,5R,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-3a,5-diol
4.2 InChl
InChI=1S/C15H26O2/c1-10(2)12-6-8-14(4)7-5-11(3)13(16)9-15(12,14)17/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13-,14+,15+/m1/s1
4.3 InChlKey
QUUDBBBXBWYUJP-KBXIAJHMSA-N
4.4 Canonical SMILES
CC1=CC[C@]2(CC[C@@H]([C@]2(C[C@H]1O)O)C(C)C)C
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
