3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
3.7466 2.5609 1.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2512 2.6892 -1.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3761 -3.9741 0.0829 O 0 5 0 0 0 0 0 0 0 0 0 0
1.6785 -2.6122 0.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8994 -0.1552 0.2555 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8931 -2.8193 0.1411 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.6236 -2.9356 0.7037 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2295 1.0854 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2507 0.9045 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2397 -0.3911 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0153 0.5657 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9911 1.1014 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8949 0.5379 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1386 0.6773 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3754 0.9317 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2794 0.3682 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7542 -1.7037 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4558 0.3897 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4902 0.4440 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1058 -1.9369 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0454 -0.8443 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9738 -0.8630 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2549 1.4935 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6687 2.0562 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4340 -0.9744 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6435 1.3634 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2330 0.1295 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2590 -2.0011 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3107 3.9123 1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4743 1.4077 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4356 1.8655 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 -0.8974 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5015 1.3845 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3315 0.3772 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9378 1.0883 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7664 0.0813 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1768 1.2724 -0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5227 -2.9395 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0264 -1.0442 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8139 2.4639 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9107 -1.9287 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2658 2.2228 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3142 0.0284 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 4.1220 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3019 4.0573 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0147 4.5954 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 29 1 0 0 0 0
2 24 2 0 0 0 0
3 6 1 0 0 0 0
4 6 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
6 17 1 0 0 0 0
7 28 3 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
14 24 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 23 2 0 0 0 0
19 22 2 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 25 2 0 0 0 0
21 28 1 0 0 0 0
22 39 1 0 0 0 0
23 26 1 0 0 0 0
23 40 1 0 0 0 0
25 27 1 0 0 0 0
25 41 1 0 0 0 0
26 27 2 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
M CHG 2 3 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-nitrobenzoate
4.2 InChl
InChI=1S/C22H17N3O4/c1-29-22(26)19-7-4-8-20(25(27)28)21(19)24-14-15-9-11-16(12-10-15)18-6-3-2-5-17(18)13-23/h2-12,24H,14H2,1H3
4.3 InChlKey
ZIRAEAZVSCADHC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])NCC2=CC=C(C=C2)C3=CC=CC=C3C#N
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
