3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
3.7434 2.3690 0.6825 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2069 2.2567 -1.5532 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0958 -4.2216 0.4186 O 0 5 0 0 0 0 0 0 0 0 0 0
1.4591 -2.7666 0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7736 -0.3506 0.1684 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6596 -3.0488 0.3495 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.8435 -2.8298 1.0265 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1463 0.8706 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3399 0.7502 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0981 -0.6694 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1157 0.5246 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0338 0.3302 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0225 0.2761 -1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0476 1.1113 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5594 -2.0005 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4125 0.1631 -1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4376 0.9982 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5620 0.4074 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3697 0.0134 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8953 -2.3171 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8004 -1.3102 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1937 -0.7611 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6194 1.7244 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3234 1.5013 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5865 -0.8355 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7162 1.4268 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3477 0.2585 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3646 3.7493 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4469 -1.9054 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5703 4.2854 2.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3824 1.0633 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3977 1.7203 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1941 -1.0177 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4848 -0.0127 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5282 1.4797 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9295 -0.2092 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9743 1.2832 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0847 0.7893 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2715 -3.3353 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8407 -1.5563 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8493 2.4212 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0956 -1.7384 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3090 2.2786 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4322 0.2007 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3131 3.8545 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9878 4.3107 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2949 5.3421 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9672 3.7221 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6159 4.1746 2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 28 1 0 0 0 0
2 23 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 33 1 0 0 0 0
6 15 1 0 0 0 0
7 29 3 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
12 23 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 17 2 0 0 0 0
14 35 1 0 0 0 0
15 20 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
18 24 2 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 25 2 0 0 0 0
22 29 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 27 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
28 30 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
M CHG 2 3 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-nitrobenzoate
4.2 InChl
InChI=1S/C23H19N3O4/c1-2-30-23(27)20-8-5-9-21(26(28)29)22(20)25-15-16-10-12-17(13-11-16)19-7-4-3-6-18(19)14-24/h3-13,25H,2,15H2,1H3
4.3 InChlKey
CHPMKOFPDCKNBG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=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
