3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
4.8241 -2.5028 1.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3967 -2.5141 -1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0614 -0.1396 0.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8639 2.3604 0.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0723 -1.0371 -0.1747 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2926 -2.0105 0.2767 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8133 -0.8785 0.4476 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8697 -0.2779 -0.4857 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5946 -1.5664 1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9710 -1.7923 0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0311 1.2173 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9733 -1.8944 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2438 -0.9929 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2548 2.1037 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9556 1.7068 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3015 -2.9037 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1739 -2.2435 -1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4031 3.4795 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1039 3.0824 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3276 3.9688 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8942 -1.0179 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1605 -1.1400 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2931 0.2367 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8258 -0.0075 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9584 1.3692 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2248 1.2470 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6049 -1.4567 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 3.6040 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1470 -0.1092 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6462 -0.4573 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1606 -2.5195 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6974 -0.9051 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9635 -1.3457 -2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0309 -1.6364 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6158 0.0322 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5380 -1.4519 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5290 1.7337 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5665 1.0475 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8109 -3.7878 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9103 -3.2290 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5593 -1.9650 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9045 -2.9705 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7978 4.1696 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8211 3.4639 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 5.0400 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5753 -2.1409 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3074 0.3457 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4306 2.3100 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5905 -1.3746 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0020 -2.1105 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7639 -1.8790 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2533 3.6242 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0156 3.8558 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 4.3798 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 12 2 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 36 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
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
15 19 2 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 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 20 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide
4.2 InChl
InChI=1S/C22H26N2O4/c1-24-20(25)14-17(21(24)16-7-5-4-6-8-16)22(26)23-12-11-15-9-10-18(27-2)19(13-15)28-3/h4-10,13,17,21H,11-12,14H2,1-3H3,(H,23,26)/t17-,21+/m0/s1
4.3 InChlKey
BJMFYMUCKWWNGA-LAUBAEHRSA-N
4.4 Canonical SMILES
CN1[C@@H]([C@H](CC1=O)C(=O)NCCC2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3
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
