3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
6.9723 -0.2596 0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6229 -0.2676 -0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9595 0.8420 0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6243 0.7834 -0.2784 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0737 -0.2761 0.2178 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4975 -2.7215 -0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6690 -1.6693 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8783 -0.4018 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9908 -1.5756 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5547 0.8185 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7418 -0.2899 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4819 -0.4064 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8457 2.0217 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7721 0.7942 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4529 2.0058 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4768 -0.2860 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5595 0.9381 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1797 -1.4853 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1668 0.9255 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2625 -0.2611 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5725 -1.4728 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2827 2.2436 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1014 -2.5265 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8537 -1.8351 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6272 -2.4259 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8183 -1.6143 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4215 1.7453 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9801 -1.3618 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3649 2.9725 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9053 2.9441 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6475 1.8743 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1199 -2.4083 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8740 2.3832 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9483 2.2783 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5949 3.0924 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0163 -3.5855 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4877 -2.7398 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9329 -1.1862 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 20 1 0 0 0 0
2 38 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 27 1 0 0 0 0
4 5 2 0 0 0 0
4 14 1 0 0 0 0
5 16 1 0 0 0 0
6 18 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
17 22 1 0 0 0 0
18 21 1 0 0 0 0
19 31 1 0 0 0 0
20 21 2 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-3,4-dihydro-1H-quinolin-2-one
4.2 InChl
InChI=1S/C16H16N4O2/c1-9-6-14(12(17)8-15(9)21)20-19-11-3-4-13-10(7-11)2-5-16(22)18-13/h3-4,6-8,21H,2,5,17H2,1H3,(H,18,22)
4.3 InChlKey
ANMQADUROYWADA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1O)N)N=NC2=CC3=C(C=C2)NC(=O)CC3
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
