3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 1 0 0 0 0 0999 V2000
-1.8617 0.3634 1.4282 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9056 -2.0631 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8032 0.3832 -0.0026 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1374 0.0989 -0.4454 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1724 -0.9392 -0.4836 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9284 1.5715 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2762 -1.0905 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5244 1.4249 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2335 0.5563 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5382 -0.0538 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6124 -0.1520 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8162 -0.0995 1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1537 0.1110 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1970 -0.9840 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3255 2.5062 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9494 1.6680 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6881 -2.0260 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2846 -1.2198 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1090 2.2661 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5524 1.5130 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6658 1.4994 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 0.5500 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8867 -0.2402 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2375 1.2096 1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 -1.9942 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 -1.0197 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6224 0.7491 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6079 -0.2613 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8369 -0.2103 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0444 -0.0284 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 24 1 0 0 0 0
2 5 1 0 0 0 0
2 25 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol
4.2 InChl
InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3
4.3 InChlKey
WKZWTZTZWGWEGE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C1CCC(C(C1)O)(C)O
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
