3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
-0.2722 -2.4320 -0.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 -0.0362 -0.4939 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2203 -1.1505 0.0803 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0616 1.3479 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2845 0.3388 -0.1954 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6575 -1.0389 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3750 1.4455 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0937 -0.0952 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6210 0.5593 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0743 0.1231 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9839 0.9381 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7410 -0.1899 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2626 -1.1310 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0478 1.5978 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6367 2.1321 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2328 0.3783 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6659 -1.2537 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2744 -1.8262 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3620 1.3797 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7875 2.4315 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5268 -1.0815 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1110 1.5286 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7341 0.5375 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3089 -0.2148 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7548 1.1260 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0957 0.0133 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4757 -0.6142 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7563 1.9638 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0325 0.7585 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9075 0.8727 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0638 -2.6181 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 31 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 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 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol
4.2 InChl
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10+/m1/s1
4.3 InChlKey
NOOLISFMXDJSKH-BBBLOLIVSA-N
4.4 Canonical SMILES
CC1CCC(C(C1)O)C(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@H]([C@H](C1)O)C(C)C
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 |
| 薄荷 |
Mentha, Peppermint |
herba Menthae |
| 番泻叶 |
Sen leaf |
Folium Sene |
7. 相关靶点
8. 相关疾病
