3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-3.3102 -0.8931 0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0933 0.4330 -0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5033 2.7078 -0.5889 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3262 0.7225 1.8183 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0770 1.5317 0.3579 O 0 5 0 0 0 0 0 0 0 0 0 0
6.8018 0.1836 -1.3525 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3427 0.8329 -0.3818 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.9345 -0.7868 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 1.5111 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2743 0.3666 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0635 0.2504 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0485 1.6284 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2463 -2.0864 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3245 2.6422 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4443 0.1124 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8004 -2.5544 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0405 -2.8505 -1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7051 2.5018 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2642 1.2396 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2448 0.6645 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7864 0.6067 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1494 -3.7849 1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3895 -4.0811 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0560 -4.5483 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0492 1.4321 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7457 -0.0500 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9501 0.7747 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4177 1.4878 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1141 0.0058 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9081 3.6330 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8877 -0.8668 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9555 -1.9726 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3821 -2.4997 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3466 3.3773 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3393 1.1346 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1972 -4.1489 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2293 -4.6755 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5629 -5.5064 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6455 1.9947 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1186 -0.6677 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0384 2.0981 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4944 -0.5652 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 12 2 0 0 0 0
4 21 2 0 0 0 0
5 7 1 0 0 0 0
6 7 2 0 0 0 0
7 27 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
11 15 2 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 22 1 0 0 0 0
16 32 1 0 0 0 0
17 23 2 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 28 1 0 0 0 0
25 39 1 0 0 0 0
26 29 2 0 0 0 0
26 40 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 41 1 0 0 0 0
29 42 1 0 0 0 0
M CHG 2 5 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
(4-oxo-2-phenylchromen-3-yl) 4-nitrobenzoate
4.2 InChl
InChI=1S/C22H13NO6/c24-19-17-8-4-5-9-18(17)28-20(14-6-2-1-3-7-14)21(19)29-22(25)15-10-12-16(13-11-15)23(26)27/h1-13H
4.3 InChlKey
DFHKMHATDHOKFY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)OC(=O)C4=CC=C(C=C4)[N+](=O)[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
