3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 51 0 0 0 0 0 0 0999 V2000
3.9951 -1.6773 -1.4642 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0130 -1.8025 0.5442 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8671 -2.1002 0.5211 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2924 2.6873 -0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7920 2.1847 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4199 3.4491 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9008 1.4504 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2530 2.6356 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0035 0.9797 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0029 1.4693 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0962 0.2152 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8302 0.6488 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2142 -0.2254 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6595 -0.4742 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3198 -1.0223 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4677 -1.4017 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8181 -1.4727 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9607 -3.0895 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6824 -2.4544 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7005 1.8518 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1687 3.3654 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2171 3.0322 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 1.5013 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 3.8606 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9906 4.3099 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 2.1144 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4752 0.5884 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9830 3.3087 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6160 2.2649 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5719 0.3346 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4431 1.8465 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2857 0.8010 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6642 1.8566 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6605 -0.6652 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5159 0.8492 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1595 0.2433 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5177 1.3234 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7891 -0.8354 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6547 0.6613 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4038 -0.0514 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2052 -1.0136 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8924 -1.9354 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7201 -0.4344 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9450 -0.5090 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2255 -1.9692 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1124 -2.0203 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8063 -1.8843 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4575 -3.6472 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7372 -3.7784 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8940 -1.7124 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0168 -3.2198 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8009 -1.4158 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 19 1 0 0 0 0
2 52 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
3 47 1 0 0 0 0
4 5 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 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
18 19 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-hydroxyethyl)tetradecanamide
4.2 InChl
InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)17-14-15-18/h18H,2-15H2,1H3,(H,17,19)
4.3 InChlKey
JHIXEZNTXMFXEK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC(=O)NCCO
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
