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
4.3459 2.8659 -0.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3207 2.0232 0.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1136 -0.5899 -0.3695 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5129 -3.0512 -0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0366 2.9221 -0.2737 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2486 -1.7614 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1952 -1.3958 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4631 -0.6168 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8918 -0.7124 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9552 -1.3166 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7857 -1.1326 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1890 0.5717 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3057 -0.9744 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1362 -0.7904 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2969 -0.3562 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1864 -1.8335 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5583 0.5451 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5557 -1.8600 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7201 0.9708 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2417 -0.6707 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2333 -1.3800 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5071 1.8601 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0795 1.2743 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5927 -1.0765 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0159 0.2506 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7889 2.0501 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7907 4.1846 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4840 -2.3189 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3405 -2.4237 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6659 0.3070 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5079 -1.5158 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2042 -1.1878 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8841 -0.9161 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5811 -0.5873 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1208 1.4509 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1009 -2.8003 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3073 -0.6920 0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9230 -2.4208 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4271 2.3034 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9829 -3.8933 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0923 -3.1346 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3219 -1.8734 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0746 0.4867 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 4.2198 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5749 4.8719 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4492 4.4879 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 27 1 0 0 0 0
2 22 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 30 1 0 0 0 0
4 16 1 0 0 0 0
4 40 1 0 0 0 0
4 41 1 0 0 0 0
5 26 3 0 0 0 0
6 7 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
8 16 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 14 2 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 21 2 0 0 0 0
16 18 2 0 0 0 0
17 20 2 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 23 2 0 0 0 0
19 26 1 0 0 0 0
20 37 1 0 0 0 0
21 24 1 0 0 0 0
21 38 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methylamino]benzoate
4.2 InChl
InChI=1S/C22H19N3O2/c1-27-22(26)19-7-4-8-20(24)21(19)25-14-15-9-11-16(12-10-15)18-6-3-2-5-17(18)13-23/h2-12,25H,14,24H2,1H3
4.3 InChlKey
LERUETMARSWZRK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=C(C(=CC=C1)N)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
