3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
5.9248 0.9749 1.6457 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6373 -4.4217 0.1827 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5313 2.9962 -0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8192 2.3164 1.9306 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 0.0934 -1.3795 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6947 0.1697 0.1148 N 0 0 2 0 0 0 0 0 0 0 0 0
0.0546 2.2473 -0.2589 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5890 -0.9445 -0.6923 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3790 2.1788 -0.4084 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4637 0.9051 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8653 1.0325 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7305 2.2996 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1475 2.9979 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7986 -1.0487 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6102 -1.9520 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6404 -2.9123 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5016 -1.8112 1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9565 1.9617 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1686 1.1954 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5394 -3.7495 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 -2.6485 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -3.6177 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1082 0.3012 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3298 1.4092 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2571 -0.4088 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4784 0.6987 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4422 -0.2101 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0995 -0.2772 -2.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1028 0.2243 -3.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3388 1.9203 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4392 1.1627 1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5803 0.3138 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7821 0.5081 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9528 1.3049 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5722 2.9701 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7330 2.0768 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2101 3.3574 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0952 3.8902 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7077 -1.5991 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9069 -0.8177 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2733 1.9835 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5062 -3.0221 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 -1.0704 2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5532 -4.5034 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4706 -2.5468 2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3610 2.1216 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2527 -1.1467 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1539 -1.3690 -2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 0.1696 -3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5449 -1.5981 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4566 -0.8119 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0288 -0.1732 -3.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0450 -0.0718 -4.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1707 1.3157 -3.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 18 2 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 41 1 0 0 0 0
8 27 1 0 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
17 21 2 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
19 23 1 0 0 0 0
19 24 2 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide
4.2 InChl
InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)
4.3 InChlKey
YPELFRMCRYSPKZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=CC=C(C=C3)F)Cl)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
