3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
-1.0819 0.9583 2.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3475 0.6125 -0.6990 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6969 -1.0251 -1.4722 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0880 1.2560 2.7896 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1213 -1.5362 0.8222 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3941 -0.1132 0.3967 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4079 -2.3097 0.1241 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7304 -1.3718 0.6500 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8337 -2.3961 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8226 1.1526 0.8111 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7812 -1.7386 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5889 -0.2609 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7907 1.6692 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6313 -1.5305 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4165 1.7640 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2372 1.3112 1.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8897 2.0468 -1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5704 2.2236 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5790 -2.6330 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2595 2.5162 -2.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4819 2.6034 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6875 -1.6429 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3471 -0.8218 -1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2849 -0.1320 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1078 -0.6021 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 -1.4169 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3679 -2.5509 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4788 -3.3709 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6129 1.8918 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8197 -2.0316 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4955 -1.9652 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8315 1.9838 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3626 -2.6732 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5083 2.2978 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3058 -2.6725 -1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9131 -3.6303 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2080 2.8175 -3.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3639 2.9716 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1889 -0.7153 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9989 0.6157 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5770 -0.3839 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 12 2 0 0 0 0
3 14 2 0 0 0 0
4 16 2 0 0 0 0
5 22 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
24 25 2 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-(furan-2-ylmethyl)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C18H16N2O5/c21-15-8-7-14(16(22)19-10-11-4-3-9-24-11)20(15)17-12-5-1-2-6-13(12)18(23)25-17/h1-6,9,14,17H,7-8,10H2,(H,19,22)/t14-,17-/m0/s1
4.3 InChlKey
MQMMDOTWWLDUGO-YOEHRIQHSA-N
4.4 Canonical SMILES
C1CC(=O)N([C@@H]1C(=O)NCC2=CC=CO2)[C@@H]3C4=CC=CC=C4C(=O)O3
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
