3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
-0.1125 -1.6838 0.7546 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3223 -0.3710 1.2792 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2174 -0.4054 1.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7342 0.2977 -0.5042 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0102 -1.0593 -0.5232 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2145 0.1362 -0.0536 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0050 1.3044 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4668 -0.9009 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4568 1.4723 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1927 0.1559 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6359 0.3370 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9407 -0.8009 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8834 1.5177 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7136 0.6987 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4707 -1.7329 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0481 0.9965 1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4623 2.2971 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9630 -1.8746 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5207 -0.6081 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4913 1.9436 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9388 2.1625 0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1971 -0.6040 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1906 1.0460 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6340 0.7124 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8431 -0.5102 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -1.8382 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0100 -0.8141 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7484 2.0717 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5458 2.1321 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9619 1.3946 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3451 -2.5399 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7878 0.2923 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1467 -0.4816 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 31 1 0 0 0 0
2 6 1 0 0 0 0
2 32 1 0 0 0 0
3 10 1 0 0 0 0
3 33 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol
4.2 InChl
InChI=1S/C10H20O3/c1-9(2,12)7-4-5-10(3,13)6-8(7)11/h7-8,11-13H,4-6H2,1-3H3
4.3 InChlKey
JRNAYJOJYCECDH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC(C(C1)O)C(C)(C)O)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
