3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-3.7740 0.2050 0.7949 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4136 0.0089 0.4029 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0678 -0.5557 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7044 0.6136 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3551 -0.8005 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0081 -1.7246 0.1967 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1825 2.0104 0.0380 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3811 1.5118 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1873 2.2535 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1571 0.4023 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2176 -1.0773 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8054 -0.5430 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3757 -2.3658 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2173 2.4331 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9136 -2.0113 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1001 -0.3603 -1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2475 -0.1086 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4196 -0.6227 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 -1.8712 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5775 -2.4824 0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8747 2.6773 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2726 2.0008 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4053 1.6951 -0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4000 3.3296 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1252 2.0282 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7751 0.6246 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4933 1.0190 1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1730 -1.5313 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1219 -1.1856 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8127 -1.6392 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1051 -3.1691 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4939 -2.8010 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 3.4556 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2430 2.4100 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 1.7748 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9676 -2.3153 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4076 -2.6912 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 -2.1799 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1356 0.6901 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1075 -0.7405 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4177 -0.9047 -2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6031 0.0714 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 42 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 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
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
4.2 InChl
InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1
4.3 InChlKey
TWVJWDMOZJXUID-SDDRHHMPSA-N
4.4 Canonical SMILES
CC1CCC(CC2=C1CCC2C)C(C)(C)O
4.5 lsomeric SMILES
C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 北苍术 |
Chinese Atractylodes |
Atractylodes chinensis |
| 厚朴 |
bark of Officil magnolia |
Cortex Magnoliae officilis |
7. 相关靶点
8. 相关疾病
