3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-2.8115 2.4100 -0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1952 -1.8116 -0.7567 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6761 -3.2542 1.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8790 0.9460 -1.4786 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3067 3.1508 -1.6221 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4746 -1.8130 -1.8755 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2614 0.8328 0.9828 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8073 -1.5163 -0.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9087 2.3363 1.0914 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7128 0.8779 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6382 3.1004 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4485 0.2057 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1457 1.1763 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9547 0.1746 2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4664 -1.1736 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0084 2.6431 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7026 -1.8916 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9514 -1.2220 2.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0013 1.5441 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1755 1.6976 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7694 0.3628 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 -0.6650 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1182 0.6698 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8863 -0.5114 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5525 -2.0760 -2.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 -3.9140 2.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9359 -1.8618 -3.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4200 2.0705 1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6683 -2.4880 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4218 2.7620 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0884 3.0270 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8642 4.1673 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3747 0.6885 2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3396 -1.7267 2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3073 2.6409 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1396 0.2417 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2661 -2.5902 -2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6822 -2.7235 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2474 -1.1433 -2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9675 -4.9902 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2346 -3.7286 3.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1891 -3.6671 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6801 -2.8410 -3.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0225 -1.7373 -3.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4456 -1.0891 -3.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6483 2.2079 2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4765 2.9161 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3807 2.0255 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4702 -3.2230 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7067 -3.0044 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7575 -2.0180 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 13 2 0 0 0 0
5 16 2 0 0 0 0
6 22 1 0 0 0 0
6 27 1 0 0 0 0
7 23 1 0 0 0 0
7 28 1 0 0 0 0
8 24 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
14 18 2 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 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 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-6,7-dimethoxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-3H-2-benzofuran-1-one
4.2 InChl
InChI=1S/C21H22O8/c1-24-14-7-6-12-15(29-21(23)18(12)20(14)28-5)10-13(22)11-8-16(25-2)19(27-4)17(9-11)26-3/h6-9,15H,10H2,1-5H3/t15-/m1/s1
4.3 InChlKey
WFNZLWZUBHZHBC-OAHLLOKOSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)[C@H](OC2=O)CC(=O)C3=CC(=C(C(=C3)OC)OC)OC)OC
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
