3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-3.4428 0.9052 1.4758 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3182 -0.4840 -2.1084 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5592 -2.0318 -1.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4497 2.7196 1.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7925 1.7224 2.8720 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2507 3.0078 -1.3848 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6530 -1.6705 0.7741 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8749 -0.6417 -0.2550 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9056 -1.5924 1.0427 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2190 -1.6944 0.4868 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0287 -2.9295 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6633 0.7591 0.0511 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5816 -2.6305 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6755 -1.1235 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4226 1.3127 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8050 -1.7948 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5890 1.7391 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2331 1.4805 1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0408 1.4523 -1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3524 2.3102 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7954 2.0261 -2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0436 2.4519 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5077 -1.6108 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1437 -1.8539 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2648 -1.3871 2.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2977 4.0669 1.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5367 -1.8732 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6578 -1.4065 2.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2938 -1.6495 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3625 2.1217 -1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2502 -1.2687 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6188 -0.6686 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3107 -0.2010 -1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6583 0.4367 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2897 -1.5140 1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4532 -3.8601 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8672 -3.0347 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5377 1.3504 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9011 -2.9619 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5656 -3.0831 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6859 1.1272 -2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2808 -1.4068 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4788 2.1427 -3.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6248 -2.0396 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7815 -1.1952 3.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5855 4.7664 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7331 4.2593 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9589 4.2167 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9926 -2.0925 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2425 -1.2311 2.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2451 2.7087 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1874 1.3751 -2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5511 1.6255 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3527 -2.1453 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6478 -0.5044 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5053 0.1700 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2394 -1.4093 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4548 -1.0503 -2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6788 0.5271 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5439 1.3112 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1369 0.7629 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3274 -0.2739 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 14 2 0 0 0 0
3 16 2 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 18 2 0 0 0 0
6 22 1 0 0 0 0
6 30 1 0 0 0 0
7 29 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 16 1 0 0 0 0
9 23 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 44 1 0 0 0 0
25 28 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-(4-butoxyphenyl)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C25H28N2O7/c1-4-5-14-33-16-8-6-15(7-9-16)26-23(29)18-11-13-20(28)27(18)24-17-10-12-19(31-2)22(32-3)21(17)25(30)34-24/h6-10,12,18,24H,4-5,11,13-14H2,1-3H3,(H,26,29)/t18-,24?/m0/s1
4.3 InChlKey
YLJPLASMLMRLTJ-VEXWJQHLSA-N
4.4 Canonical SMILES
CCCCOC1=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
