3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-0.3250 -0.2940 0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9946 -2.4039 0.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7271 -2.0621 0.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7969 0.4419 -0.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1689 2.6061 -0.4956 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1495 -2.4230 -0.8132 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1398 1.9124 0.9650 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7140 3.4857 -0.6068 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9923 -0.5945 0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2184 1.2049 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6761 -0.0620 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5365 0.7792 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5180 -1.1617 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9665 0.4192 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6031 1.3824 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3076 2.3470 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9017 -0.9887 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4429 0.2807 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1367 2.0449 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8959 1.3416 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3963 -0.8456 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7469 -1.1857 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2465 1.0016 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6721 -0.2621 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7325 -3.1950 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6245 -2.7757 1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4520 0.7197 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1403 -3.3068 -1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7441 2.7877 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4402 -1.1941 1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8120 2.8799 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5942 2.3263 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 -1.5278 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4873 3.2875 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9936 -2.7057 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6549 -3.3774 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3274 -4.1562 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2445 -2.1489 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9906 -3.6571 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6266 -3.1183 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3070 -0.1018 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5224 0.8254 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0823 1.6554 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6694 -2.9222 -2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4090 -3.5518 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6376 -4.2437 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9837 3.4013 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3090 2.2180 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4342 3.4475 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9162 -2.1382 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2893 -0.5143 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5097 -1.4010 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 27 1 0 0 0 0
5 15 1 0 0 0 0
5 34 1 0 0 0 0
6 22 1 0 0 0 0
6 28 1 0 0 0 0
7 23 1 0 0 0 0
7 29 1 0 0 0 0
8 16 2 0 0 0 0
9 24 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 17 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
19 31 1 0 0 0 0
20 23 1 0 0 0 0
20 32 1 0 0 0 0
21 22 2 0 0 0 0
21 33 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-6,7,8-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C21H22O9/c1-24-13-7-10(8-14(25-2)17(13)26-3)12-9-11(22)15-16(23)19(27-4)21(29-6)20(28-5)18(15)30-12/h7-9,23H,1-6H3
4.3 InChlKey
MQBFFYQCZCKSBX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 天竺黄 |
Chinese schinzostachyum Tabasheer |
Concretio Silicea Bambusae |
| 一枝蒿 |
Alpine Yarrow |
Achillea alpina [Syn. Achillea sibirica ] |
| 栀子 |
fruit of Cape Jasmine |
Fructus Gardeniae |
7. 相关靶点
8. 相关疾病
