3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
7.3296 -1.4503 1.7697 F 0 0 0 0 0 0 0 0 0 0 0 0
8.1238 -2.1725 -0.1212 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1965 -2.8792 0.5959 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2784 0.3115 -0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9441 2.6860 -0.1816 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4916 -0.0296 0.1814 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.1814 1.1293 0.9060 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4343 0.6725 0.8526 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4001 0.9982 0.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4531 2.0386 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0781 -0.3489 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6978 1.2314 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3729 -1.0860 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7550 -0.9688 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0696 0.7729 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1732 1.0737 1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7295 -0.2176 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0611 -1.6113 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0099 -0.1089 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3413 -1.5024 -1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3159 -0.7513 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2320 1.5240 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4989 0.9481 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1202 -0.0999 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0675 1.4563 -1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3099 -0.6397 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2574 0.9166 -2.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8785 -0.1314 -1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9739 -1.7614 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1659 1.1134 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6542 2.6911 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1483 2.6771 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7209 -1.1018 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8894 -0.7184 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7443 1.0867 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6013 1.7574 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4229 -1.1262 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9726 -2.0645 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2475 1.4511 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0053 0.5042 2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1808 2.1446 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5070 0.2838 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3107 -2.1980 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7691 0.4750 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5795 -2.0021 -2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6941 -0.3004 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3128 -0.6666 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7189 -0.4978 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5965 2.2693 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6994 1.3117 -2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8043 -0.5378 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 15 2 0 0 0 0
5 22 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 39 1 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 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 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
4.2 InChl
InChI=1S/C21H22F3N3O2/c22-21(23,24)17-8-4-7-16(11-17)20(29)25-12-19(28)26-18-9-10-27(14-18)13-15-5-2-1-3-6-15/h1-8,11,18H,9-10,12-14H2,(H,25,29)(H,26,28)/t18-/m1/s1
4.3 InChlKey
FAAVOKBSFIJHRY-GOSISDBHSA-N
4.4 Canonical SMILES
C1CN(CC1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)CC3=CC=CC=C3
4.5 lsomeric SMILES
C1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)CC3=CC=CC=C3
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
