3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-6.2716 -1.4234 -0.0551 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5148 0.1326 1.2719 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8799 0.4763 -1.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9438 -0.5383 1.7947 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -0.2339 -0.4034 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3479 -1.5820 -0.1911 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4741 3.0246 0.5826 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3466 -1.1036 -0.5014 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7201 0.9112 -0.9661 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1685 0.4281 -1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2741 -0.5379 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9191 -1.2117 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6236 -0.3693 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0545 -1.6487 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5826 2.0928 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2561 -1.0230 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6812 -1.0063 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4158 0.1796 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7639 0.0834 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -2.2308 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8397 1.4353 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4931 1.2617 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6028 -2.2246 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5923 2.5977 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9206 2.5103 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3216 1.1383 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9027 1.2377 -0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3338 -0.1179 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6108 -1.4452 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8878 -2.1210 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4599 -2.5146 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2509 -1.7186 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 -1.9359 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7423 -3.1683 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8010 1.5461 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5356 1.2204 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1233 -3.1518 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1432 3.5666 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5150 3.4121 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 11 1 0 0 0 0
3 13 2 0 0 0 0
4 16 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 33 1 0 0 0 0
7 15 3 0 0 0 0
8 19 1 0 0 0 0
8 23 2 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 34 1 0 0 0 0
21 24 1 0 0 0 0
21 35 1 0 0 0 0
22 25 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 25 2 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
4.2 InChl
InChI=1S/C17H14F2N4O2/c18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14/h1-6,11H,7,9-10H2,(H,22,25)/t11-/m0/s1
4.3 InChlKey
PUOOCZVRHBHJRS-NSHDSACASA-N
4.4 Canonical SMILES
C1C(N(CC1(F)F)C(=O)CNC(=O)C2=CC=NC3=CC=CC=C23)C#N
4.5 lsomeric SMILES
C1[C@H](N(CC1(F)F)C(=O)CNC(=O)C2=CC=NC3=CC=CC=C23)C#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
