3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
0.2353 -0.4767 0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8743 -2.6214 0.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0339 2.9789 -0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6072 -2.3299 0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7067 0.1589 -0.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1091 2.3552 -0.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6819 3.2782 -0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8015 -0.8185 -1.8769 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0278 -0.8417 0.6063 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5753 -0.1459 2.8594 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1416 0.9885 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5858 -0.2694 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6135 0.6117 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4129 -1.3866 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2071 1.8816 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2470 2.1494 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5272 1.1403 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0296 0.2316 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7967 -1.2395 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3527 0.0218 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7587 -0.1186 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6447 0.2211 1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1012 -0.4790 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9873 -0.1392 1.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7155 -0.4894 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5511 -3.3933 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4217 3.2018 -1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4426 -2.6385 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4155 0.4095 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7953 -2.1944 -2.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9744 -0.0467 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2861 -0.1189 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0840 0.4922 2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4384 3.0513 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8040 -2.8781 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1317 -4.3468 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4475 -3.5949 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0313 4.1101 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5523 3.3645 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0295 2.3837 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4482 -2.2417 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0336 -2.2620 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5172 -3.7276 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2757 -0.4145 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4800 0.4889 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0869 1.3508 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5034 -0.4179 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7766 -2.5252 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4068 -2.3065 -3.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2245 -2.8134 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2179 -0.5181 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6197 0.9778 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8902 -0.0009 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 15 1 0 0 0 0
3 27 1 0 0 0 0
4 19 1 0 0 0 0
4 28 1 0 0 0 0
5 20 1 0 0 0 0
5 29 1 0 0 0 0
6 17 1 0 0 0 0
6 34 1 0 0 0 0
7 16 2 0 0 0 0
8 23 1 0 0 0 0
8 30 1 0 0 0 0
9 25 1 0 0 0 0
9 31 1 0 0 0 0
10 24 1 0 0 0 0
10 47 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
19 20 2 0 0 0 0
21 23 2 0 0 0 0
21 32 1 0 0 0 0
22 24 1 0 0 0 0
22 33 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
26 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,6,7,8-tetramethoxychromen-4-one
4.2 InChl
InChI=1S/C21H22O10/c1-25-11-8-9(7-10(22)16(11)26-2)15-18(27-3)13(23)12-14(24)19(28-4)21(30-6)20(29-5)17(12)31-15/h7-8,22,24H,1-6H3
4.3 InChlKey
GIEYELPGDHOPHM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)O)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
