3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 39 0 0 0 0 0 0 0999 V2000
0.0291 0.3327 -0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1295 -1.6204 -0.5829 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6937 -0.0432 -0.3554 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4112 0.6230 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6251 -0.3383 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8410 0.5556 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7455 0.9283 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0463 -0.8031 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2666 -0.3601 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3094 0.4391 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1368 -0.2556 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0980 -0.4270 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9405 1.9098 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3504 -1.5588 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3435 0.6179 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2756 1.4149 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3076 1.1161 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7342 -0.8261 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5915 -1.1417 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7252 1.0525 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8907 1.3423 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4686 1.4833 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6919 0.4424 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0782 -0.2025 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2842 -1.5699 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2890 -0.7805 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3116 -1.1777 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1880 0.8978 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3300 1.2309 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2715 -0.7298 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0799 -1.0583 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6722 2.6651 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3546 1.4498 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0343 2.4617 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4690 -2.2937 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2263 -0.9046 0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3647 -2.1094 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2547 1.0794 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4482 1.4146 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2589 0.0180 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 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 10 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(diethylamino)ethyl hexanoate
4.2 InChl
InChI=1S/C12H25NO2/c1-4-7-8-9-12(14)15-11-10-13(5-2)6-3/h4-11H2,1-3H3
4.3 InChlKey
AEIJVYPRKAWFPN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC(=O)OCCN(CC)CC
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
