3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-1.0186 1.0329 -2.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1989 3.7499 0.9415 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2441 0.7481 -2.2923 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2080 1.4865 0.6474 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0119 0.2399 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5259 2.2086 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8397 2.5582 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 3.6922 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3539 -0.4829 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1702 -0.7750 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0016 0.7018 -1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8545 -0.4128 1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5934 -1.5363 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9338 -1.1243 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6729 -0.8244 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0690 -1.0554 1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6265 -2.4413 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1485 -1.7666 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 -1.7292 1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7161 -1.7322 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1828 -2.5377 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 1.2969 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0168 2.0556 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2622 1.9399 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0600 2.7544 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7876 2.3664 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8578 4.2089 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2845 4.1848 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2146 3.6856 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3743 0.0742 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -1.5774 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4974 -1.2438 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3142 -0.2539 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3215 1.0359 -3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1301 0.5733 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5078 -1.0355 2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9814 -3.0887 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6442 -2.3091 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1324 -1.8130 2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6590 -2.2373 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9817 -3.2481 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 29 1 0 0 0 0
3 11 1 0 0 0 0
3 34 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2-diphenyl-2-pyrrolidin-3-ylacetamide
4.2 InChl
InChI=1S/C18H20N2O/c19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16,20H,11-13H2,(H2,19,21)
4.3 InChlKey
IVJSBKKYHVODFT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N
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
