3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-6.5437 -1.3626 -0.6430 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7025 -2.5114 -0.7774 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4910 -1.9553 1.1649 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0701 -1.7100 -0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5354 0.5392 -1.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7926 0.2966 1.7348 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6807 0.3434 -0.6014 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3194 1.4369 0.1793 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2743 2.0373 0.2909 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3716 0.6754 -0.4363 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6863 -0.6142 0.3166 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6963 1.4175 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2081 -0.7371 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9755 1.3071 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0254 -2.8632 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0926 2.1944 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3600 -3.9914 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1214 1.0859 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5030 1.0326 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2262 -0.1592 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5232 -0.2094 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0766 2.1744 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0969 0.9324 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3735 2.1242 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2964 -1.4835 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0715 0.4459 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3343 -0.5503 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7597 2.1499 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8769 1.9470 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6237 -0.5765 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5693 -1.7026 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6346 0.0131 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5672 2.0585 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0349 -3.1686 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4454 -2.6454 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3734 3.2413 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2120 1.9259 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3016 -4.8949 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9164 -4.2209 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3481 -3.7062 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5876 2.6056 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7863 -1.0561 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5599 3.1289 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1060 0.9151 -1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8231 3.0147 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 14 2 0 0 0 0
6 18 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 33 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 41 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 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 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[[(3S,4S)-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
4.2 InChl
InChI=1S/C16H20F3N3O3/c1-2-25-13-8-20-7-12(13)22-14(23)9-21-15(24)10-4-3-5-11(6-10)16(17,18)19/h3-6,12-13,20H,2,7-9H2,1H3,(H,21,24)(H,22,23)/t12-,13-/m0/s1
4.3 InChlKey
VWTUFSFJTJNEGZ-STQMWFEESA-N
4.4 Canonical SMILES
CCOC1CNCC1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F
4.5 lsomeric SMILES
CCO[C@H]1CNC[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
