3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
27 26 0 0 0 0 0 0 0999 V2000
4.5233 -0.1842 -0.5951 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5557 0.2775 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 0.0394 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3599 0.0191 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9943 0.2092 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 -0.0560 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0472 -1.4026 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2532 1.0092 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4988 0.0884 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5041 1.3111 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4560 -0.3630 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4005 -1.0050 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4153 0.6897 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6955 0.1867 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0677 -0.4712 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0681 1.2313 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0936 0.6322 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 -1.0647 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7513 -2.1154 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4303 -1.5777 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0822 -1.6307 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5859 0.8612 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2805 0.8711 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1527 2.0465 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6030 -0.6080 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6424 1.1064 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4072 -1.1008 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 27 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 9 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
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methylheptan-1-ol
4.2 InChl
InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
4.3 InChlKey
BWDBEAQIHAEVLV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCO
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
