3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 55 0 0 0 0 0 0 0999 V2000
0.2557 4.1492 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5614 1.9778 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7459 -3.9752 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6098 0.9776 0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3799 1.8947 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4984 0.6654 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9882 2.2751 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1015 3.0810 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3156 -0.5573 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0868 0.6731 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1473 1.9059 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4887 3.1438 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7177 -0.4542 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1792 1.4785 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0080 3.6505 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7657 -1.8537 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3907 0.8656 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5313 -1.5992 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 1.0878 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7617 1.0898 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9578 -2.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5753 -2.9938 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5006 -0.0745 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9208 0.3123 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9210 0.3142 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7030 -0.8790 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9545 -0.2627 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6113 -2.2710 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1140 -1.0381 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7709 -3.0464 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0222 -2.4298 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0872 -5.2412 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5119 -0.2472 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0227 4.0862 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7962 4.3905 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6909 -2.0134 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6156 -1.5148 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3222 1.3799 -2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3226 1.3833 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0563 -3.9464 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3596 0.0177 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3600 0.0209 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0441 0.8211 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6439 -2.7677 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0883 -0.5583 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6997 -4.1301 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9249 -3.0336 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8659 -6.0108 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4943 -5.3846 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4942 -5.3875 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 21 1 0 0 0 0
3 32 1 0 0 0 0
4 17 2 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 14 1 0 0 0 0
7 15 2 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 35 1 0 0 0 0
16 22 2 0 0 0 0
16 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 24 1 0 0 0 0
19 38 1 0 0 0 0
20 25 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 43 1 0 0 0 0
28 30 2 0 0 0 0
28 44 1 0 0 0 0
29 31 2 0 0 0 0
29 45 1 0 0 0 0
30 31 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
32 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methoxy-10-(4-phenylphenyl)-[1]benzofuro[6,5-c]isochromen-5-one
4.2 InChl
InChI=1S/C28H18O4/c1-30-20-11-12-21-22-14-23-25(16-31-26(23)15-27(22)32-28(29)24(21)13-20)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-16H,1H3
4.3 InChlKey
DBQSKLMDAOJSAY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C3=CC4=C(C=C3OC2=O)OC=C4C5=CC=C(C=C5)C6=CC=CC=C6
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
