3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-0.9005 -1.2634 -0.5676 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4056 -0.8064 -0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4571 1.3135 -0.6702 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6189 -1.2232 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3288 0.5789 2.0254 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8590 -0.0500 -1.7757 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5471 -2.5810 0.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6002 -2.3320 0.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4168 0.0200 0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5412 -0.0758 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3299 -3.1860 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5523 1.3819 1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3923 1.1731 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8756 1.1464 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3685 -1.8984 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4909 2.3819 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9134 0.0012 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4866 -2.9417 -0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5851 1.2089 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2766 0.6237 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5461 0.3081 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8761 2.4188 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6058 -2.1244 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4595 3.3490 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0158 1.1806 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6986 2.6499 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6706 0.0185 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9865 -1.2721 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6960 -3.7030 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3939 -3.8454 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0559 0.9797 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3289 2.4411 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6046 2.1242 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3323 0.6624 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3178 -1.2246 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1890 -2.1444 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1453 -2.4634 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9191 -3.9016 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3790 3.3713 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5501 4.4233 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5412 2.1178 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7250 2.9414 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7373 -0.0061 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 23 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 28 1 0 0 0 0
5 20 2 0 0 0 0
6 21 2 0 0 0 0
7 23 2 0 0 0 0
8 28 2 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 21 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 22 1 0 0 0 0
16 24 1 0 0 0 0
17 19 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
19 25 1 0 0 0 0
22 39 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,5-dioxopyrrolidin-1-yl) 4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoate
4.2 InChl
InChI=1S/C19H15NO8/c21-13-4-5-14(22)20(13)28-16(24)2-1-8-25-19-17-12(7-9-26-17)10-11-3-6-15(23)27-18(11)19/h3,6-7,9-10H,1-2,4-5,8H2
4.3 InChlKey
ZOMXGWWLJXRQKZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)N(C1=O)OC(=O)CCCOC2=C3C(=CC4=C2OC=C4)C=CC(=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
