3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-3.3138 1.8100 -0.4346 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3947 -2.7125 0.8878 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3196 -0.2762 -0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5654 3.2570 0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8282 -1.1806 -2.4363 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1954 -0.1476 2.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5731 -1.5563 -0.3185 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1174 1.6737 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7108 0.4215 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0611 0.5571 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1310 2.4781 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2552 2.0682 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4027 1.1030 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2567 -0.8098 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0045 -0.4560 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5311 -1.6715 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1822 -1.8480 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1786 3.8684 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2803 0.9172 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5904 0.3960 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6555 -0.4966 -1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3454 0.0245 0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 -0.6823 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5740 -3.6050 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 -0.9328 -3.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3353 0.7077 2.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3291 -2.9070 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2178 -0.9749 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8368 -2.8019 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0442 4.5648 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1374 4.0943 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3892 4.0530 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1359 1.4643 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8801 0.5858 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4280 0.6329 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2942 -4.3724 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6284 -4.0934 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9695 -3.0729 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8745 -1.2350 -3.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9303 0.1059 -3.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1743 -1.5612 -4.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9650 0.5717 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0253 1.7542 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9170 0.4431 2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0531 -2.9621 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5397 -3.3475 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2496 -3.4778 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 15 1 0 0 0 0
3 35 1 0 0 0 0
4 12 2 0 0 0 0
5 21 1 0 0 0 0
5 25 1 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
7 23 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 17 2 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 22 1 0 0 0 0
19 33 1 0 0 0 0
20 21 2 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7-hydroxy-6-methoxy-2-methyl-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone
4.2 InChl
InChI=1S/C20H20O7/c1-10-16(12-6-7-13(23-2)18(22)19(12)27-10)17(21)11-8-14(24-3)20(26-5)15(9-11)25-4/h6-9,22H,1-5H3
4.3 InChlKey
RADMJHVVIZTENA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(O1)C(=C(C=C2)OC)O)C(=O)C3=CC(=C(C(=C3)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
