3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-7.6161 0.8453 -0.1504 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9804 -2.0430 0.3093 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0172 -0.2123 0.0697 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 0.1381 0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5078 0.0663 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0278 0.2507 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9972 -0.8524 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0237 -0.4566 1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4854 1.5207 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1861 -0.8466 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2597 0.5963 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1014 1.6936 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8020 -0.6738 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8166 0.7763 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6830 -0.4106 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6566 -1.2952 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0061 0.8883 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2851 -0.8582 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9833 -0.8713 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3329 1.3121 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3214 0.4323 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9882 1.0414 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6309 -1.8781 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0918 -0.8896 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6566 -0.4828 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7024 0.1980 2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1185 -0.4900 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6581 -1.4665 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1267 2.3862 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5871 -1.8445 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6937 2.6895 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1710 -1.5467 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4473 1.8068 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4097 -2.3127 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2741 1.5946 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5392 1.1127 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7491 -1.5610 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5849 2.3278 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6679 1.7728 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 39 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 14 2 0 0 0 0
4 18 1 0 0 0 0
4 36 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 22 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
10 13 2 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
17 20 2 0 0 0 0
17 35 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide
4.2 InChl
InChI=1S/C17H18N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-12,20H,1-2H3,(H,19,21)/b18-11+
4.3 InChlKey
IKPPIUNQWSRCOZ-WOJGMQOQSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)C=NNC(=O)C2=CC=C(C=C2)O
4.5 lsomeric SMILES
CC(C)C1=CC=C(C=C1)/C=N/NC(=O)C2=CC=C(C=C2)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
