3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-1.6810 3.5686 0.8501 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6837 4.7601 -0.5111 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3265 -3.7840 0.6169 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1135 -1.1833 -1.5858 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.9450 -2.5178 -0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4230 -1.5270 -0.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5204 -1.3202 -0.2833 N 0 3 1 0 0 0 0 0 0 0 0 0
-0.5342 -1.5834 1.2536 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6367 3.2448 0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3229 -1.3637 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5014 -2.6308 0.4124 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3080 -2.6007 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3861 -0.1416 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4163 -3.8158 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3405 -2.7102 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6670 1.1629 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6991 1.8384 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9650 1.7027 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6244 -1.5769 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0290 3.0535 -1.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2952 2.9180 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3271 3.5933 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4179 -0.3221 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7825 -0.3491 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7810 0.8944 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5099 0.8402 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5085 2.0838 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8731 2.0568 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5412 -1.4844 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6432 -2.8064 -1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7100 -0.4874 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7220 -1.3271 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1127 -2.6565 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7062 -2.5736 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1266 -2.5753 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2579 -0.1900 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7398 -0.2842 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0254 -3.8747 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9867 -4.7301 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7037 -2.7309 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -3.6389 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3563 -0.7882 1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2442 1.4311 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9395 1.1963 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0539 3.5798 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7508 3.3397 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7127 0.9435 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5800 0.8493 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4537 -1.3111 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4343 -0.7018 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6247 3.2067 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1901 4.1353 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4988 -2.8132 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7517 -3.6320 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7317 -3.0005 -2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 22 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 7 1 0 0 0 0
5 19 2 0 0 0 0
6 24 1 0 0 0 0
6 29 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
8 42 1 0 0 0 0
9 28 1 0 0 0 0
9 51 1 0 0 0 0
9 52 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
18 21 2 0 0 0 0
18 44 1 0 0 0 0
19 23 1 0 0 0 0
20 22 2 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 28 2 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
M CHG 2 4 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]-4-oxidomorpholin-4-ium-2-yl]methyl]benzamide
4.2 InChl
InChI=1S/C21H25ClFN3O4/c1-2-29-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(28,7-8-30-16)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
IMJYXYWPAQJNFA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC(=C(C=C1C(=O)NCC2C[N+](CCO2)(CC3=CC=C(C=C3)F)[O-])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
