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
-0.4079 0.4728 -0.3575 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2808 2.5880 -0.4708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7632 -2.9611 -0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0016 2.2304 -0.2237 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0374 -0.2950 0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3880 -2.4630 0.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9422 -3.3309 0.1882 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1517 1.9675 1.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4584 -1.0438 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9349 0.2329 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2808 -0.6025 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7880 1.3352 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8376 -1.2290 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5366 -2.1879 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9081 -1.8846 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1655 1.1547 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6891 -0.1252 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6835 -0.1901 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2590 0.7048 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4381 -0.6959 -1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5893 1.0940 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7683 -0.3066 -1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3439 0.5883 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9448 3.3261 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1608 -3.1895 1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4932 2.5959 -1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5803 -0.2310 1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3236 2.4456 2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6308 1.0657 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0061 -1.3896 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3557 -0.6991 -2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7012 -3.1461 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3805 0.8879 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1675 2.8090 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5598 4.3019 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8297 3.4812 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8276 -4.0569 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7137 -2.3359 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 -3.4173 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1433 3.4673 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6672 2.8631 -2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 1.7796 -1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6604 -0.3874 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1524 -1.0149 2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3969 0.7520 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9314 3.1297 2.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4754 3.0241 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0083 1.6326 2.8719 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 12 1 0 0 0 0
2 24 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 26 1 0 0 0 0
5 17 1 0 0 0 0
5 27 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 14 2 0 0 0 0
8 21 1 0 0 0 0
8 28 1 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 12 2 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
16 17 2 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
20 22 2 0 0 0 0
20 30 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 31 1 0 0 0 0
23 33 1 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
5-hydroxy-3,6,7,8-tetramethoxy-2-(3-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C20H20O8/c1-23-11-8-6-7-10(9-11)15-17(24-2)13(21)12-14(22)18(25-3)20(27-5)19(26-4)16(12)28-15/h6-9,22H,1-5H3
4.3 InChlKey
DOFJZUQEIFDUFQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)OC)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
