3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-6.1764 1.0893 0.6549 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4676 2.4194 0.8513 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1768 1.8533 -1.1185 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0547 0.0335 1.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2627 0.1285 -1.7090 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1543 0.7984 0.5410 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9332 -0.6289 -0.1441 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4237 -1.5987 -0.3199 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8935 0.2157 0.5098 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0467 1.5745 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2935 -0.3812 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5434 1.7353 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5803 -0.6531 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8028 -1.5970 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5141 -0.7219 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8980 -0.8332 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 0.2770 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0417 0.1725 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3531 -2.0481 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4967 -1.0424 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 -2.1526 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9443 1.3595 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5650 0.3794 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6733 2.3635 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4971 1.6477 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4893 -0.9678 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4632 -1.0283 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8037 1.4626 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8776 2.7614 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1022 0.5634 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2503 -1.1904 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1911 -2.6133 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 -1.2802 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1654 -2.2241 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3957 1.2299 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7390 -2.9437 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5053 -1.1454 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0092 -3.1001 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
4 13 2 0 0 0 0
5 15 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
4.2 InChl
InChI=1S/C14H16F3N3O2/c15-14(16,17)10-3-1-2-9(6-10)13(22)19-8-12(21)20-11-4-5-18-7-11/h1-3,6,11,18H,4-5,7-8H2,(H,19,22)(H,20,21)/t11-/m1/s1
4.3 InChlKey
HPILSJVIWVODDZ-LLVKDONJSA-N
4.4 Canonical SMILES
C1CNCC1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F
4.5 lsomeric SMILES
C1CNC[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F
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
