3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
8.7153 0.8400 0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1459 -2.0420 -0.4044 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4297 0.1260 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1240 -0.2273 -0.0849 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9236 0.2068 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3583 0.0210 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3879 1.4690 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0761 -0.8770 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1571 0.5636 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0047 1.6476 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6929 -0.6988 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0401 -0.3116 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0599 0.1750 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4232 -0.4906 1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4431 -0.0039 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2850 0.7489 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1246 -0.3367 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7998 -0.4066 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7596 -1.3129 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1059 0.9029 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3872 -0.8559 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0855 -0.8909 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4319 1.3251 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4218 0.4281 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0343 2.3246 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4776 -1.8677 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6023 2.6372 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0575 -1.5612 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5087 -0.4353 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5442 0.4343 -2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9540 -0.7497 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9894 0.1160 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6490 1.7727 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2015 -0.4759 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5135 -2.3416 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3713 1.6219 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8471 -1.5989 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6892 2.3518 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6389 1.0918 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2637 0.0914 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 40 1 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 21 1 0 0 0 0
3 39 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 11 2 0 0 0 0
8 26 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-N-[(E)-(4-phenylphenyl)methylideneamino]benzamide
4.2 InChl
InChI=1S/C20H16N2O2/c23-19-12-10-18(11-13-19)20(24)22-21-14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-14,23H,(H,22,24)/b21-14+
4.3 InChlKey
PNAOAWLPWZRVCK-KGENOOAVSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C=NNC(=O)C3=CC=C(C=C3)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)/C=N/NC(=O)C3=CC=C(C=C3)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