3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
-2.4518 2.3376 -0.3071 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3692 -3.1977 0.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4079 -2.6713 -0.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0439 0.0843 -0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4146 -0.4348 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8739 -0.8236 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7986 0.3742 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4385 -1.6499 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3406 0.7029 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3744 -0.1753 1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9903 1.8773 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8747 -2.0718 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6594 1.3060 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0256 0.1281 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6416 2.1808 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2531 1.6224 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7608 0.7287 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4515 0.1030 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1831 -1.0687 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1735 1.1639 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0678 1.3166 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5682 -1.0261 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4530 1.3593 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2031 0.1879 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5513 -2.3539 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3496 0.1441 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8231 -1.3456 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4764 0.0824 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9390 -1.4001 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3651 1.3046 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9145 -0.1775 1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3993 -1.0671 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8249 -2.5453 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6504 -1.0938 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7482 2.5633 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5224 -1.1988 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2589 -2.6597 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9421 -2.6858 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2971 -0.5728 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3754 3.1028 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0349 2.6683 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5909 -0.3281 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6406 -0.8289 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5678 2.2679 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1802 -1.9222 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9490 2.3037 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2813 0.2209 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9370 -4.0600 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 25 1 0 0 0 0
2 48 1 0 0 0 0
3 25 2 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
4 43 1 0 0 0 0
5 6 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 12 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 15 2 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 2 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
19 25 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
4.2 InChl
InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+
4.3 InChlKey
GAMRBCZMOOMBSQ-CCEZHUSRSA-N
4.4 Canonical SMILES
CCCCCC1=CC=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O
4.5 lsomeric SMILES
CCCCCC1=CC=C(C=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)O
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
