3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-1.6298 2.6967 -0.3940 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3769 -1.5382 -0.3679 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3151 2.0442 0.9072 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0379 0.7481 0.1212 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2703 0.2134 -0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3670 -0.5367 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7070 -0.0901 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3362 0.4072 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6226 1.7719 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9768 1.2870 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0972 -1.9139 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7378 -1.0338 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9405 2.2108 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 -2.8376 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4516 -2.3984 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9344 0.0008 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6883 0.2845 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3678 0.9372 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8356 1.0633 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7806 -1.1070 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0750 0.4508 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0200 -1.7195 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1671 -0.9407 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9994 1.6527 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0914 -2.3192 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7751 -0.7132 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1785 3.2706 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9121 -3.9001 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2580 -3.1179 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 -0.9761 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7831 2.1487 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9165 -1.7492 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0222 3.5865 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3313 -0.6843 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9652 1.0627 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0799 -2.8045 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2550 -2.5032 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 33 1 0 0 0 0
2 23 1 0 0 0 0
2 37 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 16 2 0 0 0 0
5 18 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 9 2 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
10 13 2 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
4.2 InChl
InChI=1S/C18H14N2O3/c21-14-8-5-13(6-9-14)18(23)20-19-11-16-15-4-2-1-3-12(15)7-10-17(16)22/h1-11,21-22H,(H,20,23)/b19-11+
4.3 InChlKey
BBWITAIHTBXEMO-YBFXNURJSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC(=C2C=NNC(=O)C3=CC=C(C=C3)O)O
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C=CC(=C2/C=N/NC(=O)C3=CC=C(C=C3)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
