3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 43 0 1 0 0 0 0 0999 V2000
6.6220 -0.0931 -0.8000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6713 0.4213 1.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9375 -0.3862 0.2724 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5465 -0.1226 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 -0.2927 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0337 -0.0591 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8111 -0.2514 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5188 -0.0426 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3693 0.6461 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7389 -0.1770 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0330 -1.7989 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0717 0.0061 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3083 2.0861 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2722 -0.1438 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5832 0.0988 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9264 0.1089 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6598 -0.3282 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5166 0.8758 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4117 -0.8235 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4548 0.4119 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3593 -1.3029 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0188 0.9576 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9577 -0.7474 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8319 -1.2618 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8755 0.4494 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5259 0.9531 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5987 -0.7701 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7505 0.5506 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3999 0.4278 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6654 0.5633 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 -1.1659 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7011 -2.5479 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0704 -2.0316 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4322 -1.9077 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1453 -0.7261 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0900 0.9976 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2769 2.4168 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7573 2.7521 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8586 2.2080 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1940 0.5763 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2888 -1.1574 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0349 1.1407 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1044 -0.5957 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6618 -0.0751 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 10-methyldodecanoate
4.2 InChl
InChI=1S/C14H28O2/c1-4-13(2)11-9-7-5-6-8-10-12-14(15)16-3/h13H,4-12H2,1-3H3
4.3 InChlKey
TXYNTTGOJGLDCB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)CCCCCCCCC(=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
