3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-0.7036 2.0380 0.4313 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4483 -0.4034 -0.5072 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.4520 1.5216 -0.8805 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5775 0.0991 0.1870 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7456 -1.5884 -0.1934 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4259 0.3227 -0.5132 N 0 3 0 0 0 0 0 0 0 0 0 0
1.8826 0.6004 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 -0.2639 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2523 0.2916 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0654 1.9796 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8388 -0.0088 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4366 1.6788 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6193 0.8169 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3439 2.5198 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3345 -0.5780 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0362 0.5492 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7653 -1.3291 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1908 -0.2336 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1195 -1.9432 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 -2.3933 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9196 -2.1118 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1324 -1.5642 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5277 -0.9062 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2823 2.7043 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4332 2.1119 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4924 3.5908 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3512 -0.1958 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0617 1.5861 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8567 -1.7879 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9446 -2.6298 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5880 -3.4501 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8765 -3.1450 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0112 -2.2037 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 6 1 0 0 0 0
3 6 2 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 20 2 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 9 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
14 26 1 0 0 0 0
15 19 2 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 21 2 0 0 0 0
17 29 1 0 0 0 0
18 22 2 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
M CHG 2 2 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
3-nitro-N-quinolin-8-ylbenzamide
4.2 InChl
InChI=1S/C16H11N3O3/c20-16(12-5-1-7-13(10-12)19(21)22)18-14-8-2-4-11-6-3-9-17-15(11)14/h1-10H,(H,18,20)
4.3 InChlKey
IGPIXGIGDVQTEE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C(=C1)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])N=CC=C2
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
