3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
0.1892 2.4666 -0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6501 1.5848 -2.6057 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9254 -1.1474 2.2646 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8372 0.3013 -1.8092 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5876 1.7494 1.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1993 3.3283 1.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2857 -2.2678 0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5844 0.0841 1.5014 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4286 -0.9097 0.9357 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2480 -0.1690 0.8657 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4211 0.4937 -0.8290 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1839 1.3613 -1.1117 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5037 0.0564 0.6584 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6972 1.2396 -1.2301 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1127 0.7080 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 -0.5171 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9063 0.3525 -1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7692 1.3936 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9643 -0.4230 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6934 -0.4064 -1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9439 2.5122 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9581 -0.8309 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0120 1.0167 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6227 -0.1125 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8315 -2.2481 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0921 -0.8964 2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9729 -1.1116 -2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2151 -1.0591 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5822 -1.9567 -1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8834 -0.5487 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 -2.3729 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4847 -1.6711 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3810 -0.3909 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1826 1.7862 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3801 0.9489 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8287 2.1595 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2342 -2.2832 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5335 -2.7596 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0646 -2.8814 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8225 -1.3523 3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1178 0.1197 2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8418 -1.4544 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4304 2.1328 -2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6477 -1.3145 -3.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1739 -0.5097 -2.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5484 -2.0554 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8266 -1.4571 2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1169 -2.5495 -2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0066 2.4841 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3058 -3.2482 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4607 -2.0137 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1454 0.8273 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1641 -0.4849 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4282 -0.3754 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 43 1 0 0 0 0
3 16 1 0 0 0 0
3 47 1 0 0 0 0
4 17 2 0 0 0 0
5 23 1 0 0 0 0
5 49 1 0 0 0 0
6 21 2 0 0 0 0
7 28 2 0 0 0 0
8 30 1 0 0 0 0
8 54 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 28 1 0 0 0 0
10 52 1 0 0 0 0
10 53 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 19 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
20 27 1 0 0 0 0
22 24 1 0 0 0 0
22 29 1 0 0 0 0
23 24 2 0 0 0 0
24 30 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
29 31 2 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl)-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide
4.2 InChl
InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)20(32-22(12)31)13-15(24(2)3)17(27)14(21(23)30)19(29)18(13)28/h4-6,13,15,18,20,25-28H,1-3H3,(H2,23,30)
4.3 InChlKey
DRKMHDAKULCOKQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C=CC=C(C2=C(C3=C1C(OC3=O)C4C(C(=C(C(=O)C4O)C(=O)N)O)N(C)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
