3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
5.7512 -1.2862 -0.3384 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 2.8068 0.7566 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.8168 0.1807 -1.9646 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7174 1.9084 -0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8397 -2.3260 -0.3501 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5294 -1.1416 0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7463 -0.3872 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0046 -1.2454 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 0.1645 1.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0651 -0.4500 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3071 0.4497 1.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7572 0.7176 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3499 -0.2994 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8914 -1.1321 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2255 -0.4678 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8331 1.1260 -3.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3090 0.8862 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3883 -1.2016 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6345 -0.5815 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5551 1.5063 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7179 0.7726 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3302 -1.4639 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8537 -2.2080 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 -0.5938 2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2244 1.0653 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7647 -1.1142 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6502 0.1660 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5339 1.5015 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5988 0.2547 2.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5571 -1.5404 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3389 0.5239 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2708 0.0766 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8831 0.5710 -3.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9160 1.7227 -3.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7146 1.7698 -2.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4335 1.4974 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3498 -2.2573 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6880 1.2554 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 12 2 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 1-[[2-(3,5-difluorophenyl)-2-oxoethyl]amino]cyclopentane-1-carboxylate
4.2 InChl
InChI=1S/C15H17F2NO3/c1-21-14(20)15(4-2-3-5-15)18-9-13(19)10-6-11(16)8-12(17)7-10/h6-8,18H,2-5,9H2,1H3
4.3 InChlKey
LICSUCXILCHNCE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1(CCCC1)NCC(=O)C2=CC(=CC(=C2)F)F
4.5 lsomeric SMILES
-
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
