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
-10.5661 -0.5831 -1.4170 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.4716 -2.2131 -0.1280 F 0 0 0 0 0 0 0 0 0 0 0 0
7.7119 -1.4152 1.7465 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5524 -2.8806 0.6459 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6325 0.3034 -0.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3230 2.6758 -0.2834 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1233 0.0305 0.3077 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.7932 1.1907 0.9318 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8178 0.7055 0.8328 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0257 1.0412 0.2077 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0647 2.1029 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7087 -0.2916 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3085 1.3184 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0033 -1.0012 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3947 -0.8953 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4464 0.8071 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 1.1358 1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3527 -0.1150 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7267 -1.5788 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6424 -0.0178 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0165 -1.4819 -1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9743 -0.7014 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6078 1.5225 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8615 0.9186 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4868 -0.1083 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4138 1.3793 -1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6644 -0.6749 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5915 0.8129 -2.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2166 -0.2143 -1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3338 -1.7721 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8095 1.1155 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2764 2.7250 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7410 2.7694 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3692 -1.0726 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5048 -0.6249 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3368 1.2139 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2140 1.8387 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0342 -1.0009 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6150 -1.9929 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8402 1.5480 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4137 0.6016 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5881 2.2142 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1099 0.4183 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9895 -2.1888 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3789 0.5929 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2609 -2.0198 -2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0730 -0.2644 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0990 -0.4684 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 2.1753 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0210 1.1709 -3.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1329 -0.6419 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 30 1 0 0 0 0
5 16 2 0 0 0 0
6 23 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 40 1 0 0 0 0
9 17 1 0 0 0 0
9 23 1 0 0 0 0
9 47 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 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 22 2 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
4.2 InChl
InChI=1S/C21H21ClF3N3O2/c22-17-6-4-14(5-7-17)12-28-9-8-18(13-28)27-19(29)11-26-20(30)15-2-1-3-16(10-15)21(23,24)25/h1-7,10,18H,8-9,11-13H2,(H,26,30)(H,27,29)/t18-/m1/s1
4.3 InChlKey
BAOQJSULMWXFRK-GOSISDBHSA-N
4.4 Canonical SMILES
C1CN(CC1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)CC3=CC=C(C=C3)Cl
4.5 lsomeric SMILES
C1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)CC3=CC=C(C=C3)Cl
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
