3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 46 0 0 0 0 0 0 0999 V2000
6.5216 -0.4670 -0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4129 1.5577 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1911 0.3175 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4965 -0.4841 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9006 -0.5071 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7509 0.3931 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3673 0.3470 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0213 -0.4613 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6248 -0.5233 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3101 0.3634 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8944 0.3329 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5794 -0.4850 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1666 -0.5090 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8294 0.3783 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4180 0.3337 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7784 0.2171 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8955 -0.8040 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1765 0.9661 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1941 0.9852 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5027 -1.1521 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5191 -1.1243 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8714 -1.1420 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9236 -1.1808 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7519 1.0643 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7381 1.0224 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3700 0.9350 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3687 1.0576 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0011 -1.1545 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0331 -1.0756 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6097 -1.1262 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6349 -1.2201 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3096 1.0903 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3187 0.9414 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8849 1.0206 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8968 0.9579 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5918 -1.2152 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5879 -1.0487 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1765 -1.1247 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1948 -1.1667 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8651 0.9311 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8610 1.0998 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7257 -0.2468 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8638 0.8309 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8400 0.8612 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8365 -1.4673 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8131 -1.4376 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8732 -0.3141 -0.0505 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 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl tridecanoate
4.2 InChl
InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h3-14H2,1-2H3
4.3 InChlKey
QJYYMNOTJXIOBP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCC(=O)OCC
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
