3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 0 0 0 0 0 0999 V2000
-4.9872 -0.7131 -0.1756 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0472 1.3161 0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4175 -0.3186 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6288 0.5999 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 0.4278 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9768 -0.1060 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1046 -0.4767 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4132 0.2820 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1231 0.8935 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1853 -1.2975 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6462 -0.5884 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9487 0.1472 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2938 -0.1663 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4144 -0.7154 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4744 -1.1729 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5426 1.4488 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 1.0175 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0415 1.3007 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1061 0.8013 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0034 -0.4736 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0510 -1.3406 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0916 -0.8636 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 0.6624 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4546 1.1599 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0880 0.4205 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0097 1.7390 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1556 1.2878 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4827 -2.1071 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0605 -1.0066 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1931 -1.7107 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6388 -0.9516 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6218 -1.4496 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4683 0.6665 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4093 0.1588 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0269 -0.9508 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 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
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 8-methylnonanoate
4.2 InChl
InChI=1S/C11H22O2/c1-10(2)8-6-4-5-7-9-11(12)13-3/h10H,4-9H2,1-3H3
4.3 InChlKey
UXZNAWMXEJTQCC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCCC(=O)OC
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
