3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 43 0 0 0 0 0 0 0999 V2000
6.9068 -0.5684 0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8820 1.3573 -0.4596 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0935 -0.5697 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7884 0.2237 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3442 0.2745 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5353 -0.6354 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6183 -0.5614 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7368 0.1942 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9130 0.2526 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0235 -0.6126 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2964 0.2130 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1684 -0.6141 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9697 1.3750 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5659 -0.5941 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8344 0.2017 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1851 0.0637 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0700 -1.4038 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1532 -1.0113 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7914 1.0314 0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7506 0.7014 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3055 0.6968 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3341 1.1113 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5404 -1.0753 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5444 -1.4644 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6206 -1.0334 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6053 -1.3772 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7310 1.0373 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7374 0.6227 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9059 0.7077 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0265 -1.4659 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0297 -1.0257 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2767 1.0940 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3155 0.5894 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1511 -1.4122 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0718 -0.0179 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2443 -1.0798 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9420 1.8797 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2157 2.1443 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8268 0.9901 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.4661 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5552 -0.9402 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3696 0.3478 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2390 0.9382 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9500 -0.6538 0.4768 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 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 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 11-methyldodecanoate
4.2 InChl
InChI=1S/C14H28O2/c1-13(2)11-9-7-5-4-6-8-10-12-14(15)16-3/h13H,4-12H2,1-3H3
4.3 InChlKey
GSRXTORWPQDOOY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCCCCCC(=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
