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
5.4888 0.4583 2.4359 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9974 -4.9303 -0.0345 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7425 3.6365 -0.0507 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4898 2.7507 -1.4707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8054 -0.1472 -2.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4384 0.8973 0.2834 N 0 0 2 0 0 0 0 0 0 0 0 0
0.6077 2.3184 0.6314 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5065 -1.8306 0.4308 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7228 2.6317 -0.0167 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1902 1.4454 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4632 1.9483 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9507 3.1207 -0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4669 3.2644 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9053 -0.2345 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1284 -1.4892 0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9764 -1.7860 1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5605 -2.3550 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5147 2.1340 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5557 1.0955 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2567 -2.9485 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8405 -3.5173 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6887 -3.8142 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6574 -0.0007 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4364 1.2256 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 -0.9666 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4193 0.2598 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5210 -0.8363 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9967 -1.3217 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3108 -1.0083 -2.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5178 2.3017 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4027 0.6885 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3417 1.7667 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7130 2.2961 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3785 1.5629 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7772 2.8326 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6889 3.9290 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6516 3.6359 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1658 4.1293 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9598 -0.4467 0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8848 -0.0162 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6967 1.7543 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6342 -1.1308 2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4546 -2.1344 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3611 -3.1811 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1757 -4.1908 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 2.0831 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7259 -1.8174 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5282 -2.1097 -2.6714 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7875 -1.6738 -1.1094 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5642 -2.6194 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1524 -1.7523 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8493 -0.2173 -2.2899 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.1303 -0.6423 -3.8388 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9487 -1.8950 -2.8746 H 1 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
M ISO 5 48 2 49 2 52 2 53 2 54 2
4. 国际命名与标识
4.1 IUPAC Name
4-amino-5-chloro-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-(1,1,2,2,2-pentadeuterioethoxy)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)/i1D3,2D2
4.3 InChlKey
YPELFRMCRYSPKZ-ZBJDZAJPSA-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
[2H]C([2H])([2H])C([2H])([2H])OC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=CC=C(C=C3)F)Cl)N
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
