3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-0.4719 -0.6059 0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5052 2.0010 -0.4461 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7316 -2.6065 0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0942 -2.5372 -0.6374 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8751 1.9985 0.6874 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8527 -0.5199 0.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9821 -0.2153 0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1151 3.0099 -0.7367 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4633 0.7474 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8359 -0.4598 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3143 0.4949 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7658 0.2291 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8572 0.8380 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6322 1.9195 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1707 1.7101 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6011 -1.5864 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6200 -0.2906 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9936 -1.5001 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6528 1.2466 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2588 -1.0416 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6299 -1.2930 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 0.9954 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5125 -0.2744 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7951 2.8724 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0999 -3.4507 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1255 -3.5210 -0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3892 2.8134 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3804 -0.9738 1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4457 2.5658 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1145 -2.5290 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3030 2.2407 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5383 -1.8002 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2449 0.6720 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1116 3.8366 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 3.0315 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6119 2.4642 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2085 -3.8570 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7086 -2.9017 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6913 -4.2812 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5991 -3.2533 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4398 -3.7335 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6704 -4.4485 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5749 3.3313 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9615 2.2094 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0555 3.5604 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9231 -1.9256 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2177 -0.2267 2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4566 -1.1256 1.2015 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 13 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 23 1 0 0 0 0
6 28 1 0 0 0 0
7 17 1 0 0 0 0
7 33 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
19 22 1 0 0 0 0
19 31 1 0 0 0 0
20 21 2 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 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 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
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C20H20O8/c1-23-14-9-13-17(20(27-5)18(14)22)11(21)8-12(28-13)10-6-15(24-2)19(26-4)16(7-10)25-3/h6-9,22H,1-5H3
4.3 InChlKey
LVIWBUXZDQVCBA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)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
