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
-6.0300 -3.1446 -0.5991 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.0238 -2.2800 -0.5275 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.8986 -2.5854 1.3079 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3233 0.7892 -1.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5953 0.3820 1.6922 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3766 0.1875 0.0121 N 0 0 1 0 0 0 0 0 0 0 0 0
1.3012 2.0231 0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3418 2.0807 0.1321 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4578 1.3897 -0.5375 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6654 2.3256 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9413 0.2072 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7931 1.5883 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1140 -0.6588 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4732 -1.0242 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0064 1.6697 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0154 2.4685 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6331 -2.1758 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5726 -0.2110 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8924 -2.5144 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8321 -0.5496 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9919 -1.7012 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0372 1.0522 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3933 0.7551 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9287 -0.5261 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1312 1.7574 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2018 -0.8052 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4044 1.4783 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9397 0.1971 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7740 -2.1752 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2015 1.0443 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4903 3.3088 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9239 2.4851 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7429 0.3693 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4496 -0.7232 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8631 1.9437 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7493 1.7719 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5638 -1.5965 1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2028 -0.2072 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 2.7200 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8953 3.5335 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8597 2.2921 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7846 -2.8170 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4640 0.6861 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0169 -3.4107 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6884 0.0827 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7351 2.5420 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9724 -1.9648 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3596 -1.3158 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7643 2.7748 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9820 2.2603 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9336 0.0011 -1.1524 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-[[(3S)-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-/m0/s1
4.3 InChlKey
FAAVOKBSFIJHRY-SFHVURJKSA-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
