3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
2.1262 -1.0138 1.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7512 -0.1734 -1.4017 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1228 1.8782 -1.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8765 -2.3714 1.0789 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1692 -1.5065 2.9951 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2440 -2.7950 -1.6471 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0459 0.3141 0.1466 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0490 1.7181 0.8226 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4163 1.4974 0.6872 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4290 2.5933 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6038 -1.0200 0.5008 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1676 2.1107 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0673 0.6063 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4185 -1.4731 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1310 1.7198 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3754 -1.7083 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 -1.4158 1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 -1.6824 -1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8663 -2.1492 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0088 -2.1283 -2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0444 -2.3597 -1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3171 1.8963 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2624 1.8641 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6801 2.0992 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4109 -3.6951 1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6091 2.0396 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0266 2.2748 -1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9912 2.2450 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1958 -1.7977 -2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4310 2.4328 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2781 1.4050 1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9843 3.5834 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1421 2.6606 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4303 -1.7329 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6811 2.4489 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2127 2.4304 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0639 -1.5073 -2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2342 1.5733 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1392 -2.2972 -3.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9754 1.7029 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9939 2.1317 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2912 -3.7729 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6677 -4.4515 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7258 -3.8835 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3513 2.0119 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3136 2.4308 -2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4737 -1.1963 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7959 -1.1528 -2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0909 -2.2991 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9795 2.8856 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5487 3.0995 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8892 1.4676 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 13 2 0 0 0 0
3 15 2 0 0 0 0
4 19 1 0 0 0 0
4 25 1 0 0 0 0
5 17 2 0 0 0 0
6 21 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 26 1 0 0 0 0
23 40 1 0 0 0 0
24 27 2 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 30 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C22H22N2O6/c1-12-4-6-13(7-5-12)23-20(26)15-9-11-17(25)24(15)21-14-8-10-16(28-2)19(29-3)18(14)22(27)30-21/h4-8,10,15,21H,9,11H2,1-3H3,(H,23,26)/t15-,21?/m0/s1
4.3 InChlKey
HYEVCJIEJYWYIV-ZDGMYTEDSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)NC(=O)[C@@H]2CCC(=O)N2C3C4=C(C(=C(C=C4)OC)OC)C(=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
