3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-1.9197 -2.5591 1.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6053 0.3637 -1.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9540 -0.3956 0.4999 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4764 0.7634 -0.3855 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8878 -1.5697 0.1009 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0050 0.5376 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2584 -0.8933 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0397 2.1553 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5150 -0.7215 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5627 -2.2572 -1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5336 0.1114 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3003 2.2897 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4404 1.6145 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9250 -0.4400 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7706 3.2556 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8629 -1.8612 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6917 -0.3933 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1288 -0.1720 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0925 0.6167 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3819 0.6844 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5553 1.2238 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7205 -0.8771 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9641 -1.4152 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7255 -1.7681 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5984 -2.7746 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3070 -3.0322 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5454 -1.5585 -2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5569 3.3521 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2371 1.8959 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3624 2.0594 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3972 1.8846 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0484 -2.9884 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7213 3.2095 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4274 4.2418 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2036 -1.9416 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8559 -2.1617 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 -2.6073 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2064 -0.9889 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8004 0.6333 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7108 -0.7745 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1541 0.2651 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 32 1 0 0 0 0
2 14 1 0 0 0 0
2 41 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 18 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 10 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
9 11 2 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 17 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 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3aR,8aS)-7-(2-hydroxypropan-2-yl)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol
4.2 InChl
InChI=1S/C15H24O2/c1-10-5-6-11(14(2,3)16)9-13-12(10)7-8-15(13,4)17/h9,12-13,16-17H,1,5-8H2,2-4H3/t12-,13-,15-/m0/s1
4.3 InChlKey
SYQJVLQILKBDAA-YDHLFZDLSA-N
4.4 Canonical SMILES
CC1(CCC2C1C=C(CCC2=C)C(C)(C)O)O
4.5 lsomeric SMILES
C[C@@]1(CC[C@@H]2[C@@H]1C=C(CCC2=C)C(C)(C)O)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
