3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
0.2552 2.5026 -1.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 -2.5681 -0.5913 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7303 0.8264 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2959 1.8502 -0.2532 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0593 1.5116 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9380 -0.2694 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3263 -0.5943 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1187 0.5016 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9973 -1.2794 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6437 1.2008 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5146 2.9098 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3525 -1.6180 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3680 0.5161 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7037 -0.0213 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1194 -1.3019 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 -2.3906 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4724 -1.7761 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3702 0.3463 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9374 2.2270 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4465 2.0703 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 0.1652 -1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0160 -0.8331 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7076 -0.1325 -0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0640 1.0263 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8161 0.0508 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6276 -1.8349 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1373 -2.0104 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5270 0.5129 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2965 1.9889 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3828 3.5348 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6809 2.4723 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3258 3.6099 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3094 -1.1340 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0056 -2.1395 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5666 1.2420 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 -0.2569 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 3.1744 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4026 0.7291 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2118 -3.2076 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4678 -3.3489 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1609 -2.2193 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 -2.5059 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9921 -2.2802 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1010 -0.9434 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3743 -2.4754 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 37 1 0 0 0 0
2 12 1 0 0 0 0
2 39 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 18 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 2 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[4-(hydroxymethyl)cyclohexyl]-6-methylhept-5-en-2-ol
4.2 InChl
InChI=1S/C15H28O2/c1-12(2)5-4-10-15(3,17)14-8-6-13(11-16)7-9-14/h5,13-14,16-17H,4,6-11H2,1-3H3/t13?,14?,15-/m0/s1
4.3 InChlKey
HRLGIVKHHDZZSO-NRXISQOPSA-N
4.4 Canonical SMILES
CC(=CCC[C@@](C)(C1CCC(CC1)CO)O)C
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
