3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
1.6956 -3.0377 -0.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5301 -2.0295 0.6224 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9308 0.1509 -0.1464 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6900 0.5902 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2044 0.8121 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0778 -0.2610 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3160 -0.7197 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8260 0.5660 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1749 -1.7750 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5471 -1.5486 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7352 2.0998 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4562 -0.0149 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1194 -0.9354 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1075 2.3261 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9663 1.2708 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3439 0.2427 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 -0.8468 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9554 1.4197 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4728 -0.7565 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3469 1.5101 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1055 0.4219 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5310 0.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1799 1.3990 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2126 -2.3792 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0832 2.9401 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1464 -0.8245 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5052 3.3267 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0344 1.4477 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4815 0.9842 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6674 -1.7906 0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3741 2.2731 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0518 -1.6125 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8257 2.4355 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4376 -3.6357 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 34 1 0 0 0 0
2 13 2 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
3 29 1 0 0 0 0
4 22 3 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 23 1 0 0 0 0
9 10 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
14 15 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-cyanophenyl)-3-hydroxynaphthalene-2-carboxamide
4.2 InChl
InChI=1S/C18H12N2O2/c19-11-12-5-7-15(8-6-12)20-18(22)16-9-13-3-1-2-4-14(13)10-17(16)21/h1-10,21H,(H,20,22)
4.3 InChlKey
DRBIYQSSEMTUJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C=C(C(=CC2=C1)C(=O)NC3=CC=C(C=C3)C#N)O
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
