3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 29 0 0 0 0 0 0 0999 V2000
5.2957 -0.0213 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1562 0.2337 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9656 0.0180 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5508 0.0231 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3924 0.1760 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5414 -0.0549 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9011 0.0639 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7249 -1.3793 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7947 1.0708 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0617 -0.1300 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0996 1.2466 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0538 -0.4521 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0204 0.7285 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0150 -0.9871 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2967 0.1660 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4677 -0.5386 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4713 1.1813 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4798 0.6769 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4487 -1.0505 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9743 -0.6740 -1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9950 1.0452 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4834 -2.1435 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7637 -1.5346 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0933 -1.5439 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1430 0.9257 1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8293 1.0123 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6351 2.0833 0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0457 0.6339 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0191 -1.1134 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3099 -0.7135 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 30 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 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
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methyloctan-1-ol
4.2 InChl
InChI=1S/C9H20O/c1-9(2)7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3
4.3 InChlKey
QDTDKYHPHANITQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCCO
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
