3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-0.1375 -1.1148 -0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8072 2.4208 -0.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3078 1.3494 -0.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9717 2.5061 -0.4385 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2980 -3.3695 0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8544 -0.3191 2.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1493 -0.8233 -0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1924 0.1742 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5055 -1.0323 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5927 0.0548 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0526 1.2803 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4236 1.4177 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0482 -0.1750 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5889 0.1976 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2119 -2.2256 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2931 -0.9972 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6063 -2.2065 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7765 -0.1392 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6989 -0.4277 -1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1545 -0.3559 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0765 -0.6443 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8044 -0.6086 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1352 2.9993 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6138 2.0389 0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -3.1689 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3802 -0.9817 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 0.0462 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1450 -0.4591 -2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5769 -0.8409 -2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7505 2.3443 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2331 3.2891 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 3.9093 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9953 3.0308 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7271 2.1566 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3898 1.4976 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2503 -3.1716 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6842 -0.8130 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5607 -0.4359 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 14 1 0 0 0 0
3 24 1 0 0 0 0
4 12 2 0 0 0 0
5 17 1 0 0 0 0
5 36 1 0 0 0 0
6 20 1 0 0 0 0
6 37 1 0 0 0 0
7 22 1 0 0 0 0
7 38 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 29 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3
4.3 InChlKey
AOFQCVDYMNHCKD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)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 |
| 黄药子 |
rhizome of Airpotato Yam |
Rhizoma Dioscoreae bulbiferae |
| 闹羊花 |
Yellow Azalea Flower |
Flos Rhododendri Mollis |
7. 相关靶点
8. 相关疾病
