3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 1 0 0 0 0 0999 V2000
-6.7340 0.3870 -0.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5795 -1.4687 0.3419 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6614 0.2731 0.3182 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3285 0.9588 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1047 0.0697 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7739 0.7706 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4892 -0.0583 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8337 -1.0543 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8172 0.6688 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8650 1.1976 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0782 -0.1776 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0910 -1.8442 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3694 0.5736 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5906 -0.2962 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6211 0.0332 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3484 1.2601 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2280 1.8791 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1074 -0.2725 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1418 -0.8206 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7717 1.0989 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7176 1.6820 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4567 -0.9481 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4688 -0.4224 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9953 -1.7229 -0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8139 -0.8624 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8658 1.5373 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8179 1.0662 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7805 0.7638 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7038 2.1555 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0282 1.4020 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1112 -0.5375 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0104 -1.0706 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9931 -1.3246 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1682 -2.0165 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0684 -2.8186 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3519 0.9093 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4623 1.4463 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5308 -0.1722 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 38 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 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 13 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
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-methylundecanoic acid
4.2 InChl
InChI=1S/C12H24O2/c1-3-11(2)9-7-5-4-6-8-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)
4.3 InChlKey
QZCDMZMKQOGSQO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)CCCCCCCC(=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
