3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 0 0 0 0 0 0999 V2000
4.7550 -0.3099 0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0596 -2.2023 -0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8873 2.2285 0.0252 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0477 -0.5734 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2948 0.3131 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7354 0.2129 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6393 -0.4191 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5251 -0.7213 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8460 0.5217 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1827 0.0174 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1862 -0.2054 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0273 -0.9218 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4260 0.6931 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 -0.1826 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7387 -0.0848 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5755 -1.1045 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9353 0.8515 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9331 -0.9892 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0829 -0.0499 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3910 -0.5174 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8863 1.3200 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4476 0.3864 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1452 1.7368 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0712 -1.3000 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0865 -1.1492 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2573 0.8811 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2532 1.0523 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6954 0.7980 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6988 0.9240 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6687 -1.0079 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7092 -1.1314 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5680 -1.4263 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5776 -1.3191 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8454 1.0814 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7492 1.2592 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1448 0.6539 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1194 0.6850 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3007 -0.9061 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1534 -0.8158 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9873 -1.5599 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9661 -1.5876 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4506 1.3282 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3326 1.3649 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3892 0.5044 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4566 0.4552 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7250 -0.7203 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8460 -0.7459 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5886 -1.7787 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 -1.6994 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9938 1.4799 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8724 1.5049 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8632 0.2755 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6060 -1.5810 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9002 1.7703 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4754 0.0449 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9333 2.4825 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 21 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tetradecyl pyridine-3-carboxylate
4.2 InChl
InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-20(22)19-15-14-16-21-18-19/h14-16,18H,2-13,17H2,1H3
4.3 InChlKey
TVGLGJWCZSCAEM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCOC(=O)C1=CN=CC=C1
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
