3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
2.3178 0.5507 -1.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2992 -0.7571 1.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8821 0.7689 -0.2180 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5967 -0.4032 -0.2507 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7364 1.7131 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4161 0.4678 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6778 2.2464 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8172 1.0631 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 -0.7129 0.0829 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7250 0.2592 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3410 -2.1655 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5690 -3.1418 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0696 -2.5070 -1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4353 -0.4518 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7723 -0.0809 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9145 -0.1303 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2358 0.2228 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6493 1.5469 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0187 -0.7815 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8724 1.8740 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2417 -0.4543 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6686 0.8734 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1411 2.4959 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2785 1.1574 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4248 -0.6071 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7809 0.9666 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6341 2.5824 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2120 3.0891 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1611 1.3515 2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5293 0.3389 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0991 -0.4989 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4126 -2.3053 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3685 -0.1629 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9355 -4.1637 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7057 -2.8933 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4970 -3.1445 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0211 -2.3602 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6971 -1.9216 -2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3083 -3.5602 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9684 -0.7732 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 0.9264 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9777 -1.1292 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7100 0.5527 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0355 2.3336 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6942 -1.8180 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2046 2.9078 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8615 -1.2331 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6207 1.1281 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 14 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 33 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-phenylpropanamide
4.2 InChl
InChI=1S/C18H26N2O2/c1-14(2)17(18(22)20-12-6-7-13-20)19-16(21)11-10-15-8-4-3-5-9-15/h3-5,8-9,14,17H,6-7,10-13H2,1-2H3,(H,19,21)/t17-/m0/s1
4.3 InChlKey
DAZSWUUAFHBCGE-KRWDZBQOSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)N1CCCC1)NC(=O)CCC2=CC=CC=C2
4.5 lsomeric SMILES
CC(C)[C@@H](C(=O)N1CCCC1)NC(=O)CCC2=CC=CC=C2
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
