3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
-7.7826 -0.4730 -0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6738 1.5515 -0.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2342 -0.4927 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4896 0.3812 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9652 0.3620 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7916 -0.4236 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2927 -0.5098 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0852 0.3967 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5599 0.3470 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3491 -0.4580 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8518 -0.4751 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6422 0.3612 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1568 0.3293 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9032 -0.4817 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4311 -0.5101 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1589 0.3732 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6798 0.3289 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0371 0.2077 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1537 -0.8145 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2614 -1.1440 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2212 -1.1432 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4475 1.0525 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5070 1.0183 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9515 1.0260 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9702 1.0001 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8019 -1.1396 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7884 -1.0208 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2932 -1.1607 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2885 -1.1607 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0713 1.1357 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1151 0.9590 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5690 0.9892 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5432 1.0136 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3601 -1.2050 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3174 -1.0113 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8291 -1.1325 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8687 -1.1339 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6943 0.8771 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6082 1.1399 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1550 0.9611 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1663 1.0179 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9490 -1.2632 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8673 -0.9836 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4787 -1.0789 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4199 -1.2117 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1566 1.1462 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0491 -0.2476 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2390 0.8640 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0631 0.7896 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1571 0.8819 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0374 -1.5074 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1298 -1.4166 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1296 -0.3272 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl pentadecanoate
4.2 InChl
InChI=1S/C17H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-4-2/h3-16H2,1-2H3
4.3 InChlKey
PTEYJUIKYIKULL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCC(=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
