3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
1.0958 1.2199 2.6228 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0916 0.2060 -1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1595 2.3869 -0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2222 0.4692 -0.9365 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5206 -0.9378 -0.3484 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5121 1.4352 0.2861 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7850 1.2970 -0.2384 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6000 2.2766 -0.3209 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8180 2.0729 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4699 2.3392 1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7998 1.5735 1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4955 1.1396 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7936 0.8270 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8460 0.3514 -0.4997 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9209 -0.7140 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4596 0.2974 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3800 0.7634 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8623 -1.7813 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1882 1.0556 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7119 -0.2958 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6325 0.1700 -1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2984 -0.3594 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1236 -2.9287 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6228 -1.6201 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1456 -3.9148 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6448 -2.6063 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9063 -3.7536 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0622 -0.9690 -1.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0359 3.1941 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8634 1.4788 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3027 3.0407 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3199 3.3722 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2986 1.8995 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0139 2.1213 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6484 -0.1094 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9023 -1.2069 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8434 -0.2475 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0660 0.3110 2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9103 1.1719 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2268 -0.7071 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0319 0.1566 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0843 -3.0645 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4092 -0.7377 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3487 -4.8077 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3198 -2.4807 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0456 2.7969 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1447 -4.5213 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4419 -1.5677 -2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2409 0.0405 -2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0367 -1.4644 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 19 1 0 0 0 0
3 46 1 0 0 0 0
4 19 2 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
4.2 InChl
InChI=1S/C21H22N2O5/c1-28-17-9-7-16(8-10-17)23-13-15(12-19(23)24)20(25)22-18(21(26)27)11-14-5-3-2-4-6-14/h2-10,15,18H,11-13H2,1H3,(H,22,25)(H,26,27)/t15-,18-/m0/s1
4.3 InChlKey
YNSVRVIBICMHME-YJBOKZPZSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)N2C[C@H](CC2=O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
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
