3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-0.1266 -0.8731 -0.1451 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8942 2.6625 -0.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6441 -0.6410 -0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2340 1.6891 -0.2129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8833 2.7999 -0.3116 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3248 -3.0681 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1673 -0.6978 -0.2614 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8443 -0.3125 2.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1542 0.4607 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4932 -0.7644 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 0.2876 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1148 1.5296 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3587 1.6956 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0794 0.0294 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5504 0.5105 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2252 -1.9499 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2803 -0.6766 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6193 -1.9045 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7890 -0.0212 0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7442 -0.1637 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1626 -0.2647 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1175 -0.4071 -1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8266 -0.4577 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2136 3.1581 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2708 -0.5602 1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5831 -2.0605 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7121 -2.9075 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2786 0.1171 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2048 -0.1273 -2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6285 -0.5561 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6226 2.4401 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8049 2.4542 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3087 3.4339 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8121 4.0653 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2735 -2.8579 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9926 -1.4146 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0003 0.3740 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3540 -0.5751 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7875 -0.4503 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2294 -2.6099 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2134 -2.5365 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6761 -2.0849 -0.1850 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 17 1 0 0 0 0
3 25 1 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
5 13 2 0 0 0 0
6 18 1 0 0 0 0
6 35 1 0 0 0 0
7 23 1 0 0 0 0
7 26 1 0 0 0 0
8 21 1 0 0 0 0
8 39 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
20 29 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 30 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 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
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3
4.3 InChlKey
BZXULYMZYPRZOG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)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 |
| 除虫菊 |
Dalmatian Pyrethrum Equivalent plant: Chrysanthemu |
Chrysanthemum cinerariaefolium |
| 海松子 |
Korean Pine Seed |
Pinus koraiensis |
| 欧洲桤木 |
European Alder |
Alnus glutinosa |
| 小野菊 |
Small-leaf Tansy |
Tanacetum microphyllum |
7. 相关靶点
8. 相关疾病
