3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-0.3401 -0.8568 0.0949 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8924 2.6086 0.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2882 1.9519 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9333 -3.0411 -0.0859 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8665 2.9200 0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6824 -2.7683 -0.2235 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7392 -0.6252 -2.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9443 -1.0816 0.4494 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2795 0.6019 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6955 -0.6625 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4842 0.2542 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0476 1.5262 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4110 1.7846 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9146 -0.0955 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6682 0.7392 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4979 -1.8001 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8848 -1.6673 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4685 -0.4000 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6650 -0.1977 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5211 -0.3253 1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0184 -0.5287 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8746 -0.6563 1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6233 -0.7580 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2915 3.0778 -0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5495 -0.2936 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 -0.0314 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9503 -0.2501 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3331 -0.8323 2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6365 2.6668 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6448 -3.7014 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9394 3.9470 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4277 3.4061 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8609 2.3360 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6119 -2.4845 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6544 -0.8616 -1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1881 -1.2033 1.3830 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 29 1 0 0 0 0
4 16 1 0 0 0 0
4 30 1 0 0 0 0
5 13 2 0 0 0 0
6 17 1 0 0 0 0
6 34 1 0 0 0 0
7 21 1 0 0 0 0
7 35 1 0 0 0 0
8 23 1 0 0 0 0
8 36 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 18 2 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 25 1 0 0 0 0
19 21 1 0 0 0 0
19 26 1 0 0 0 0
20 22 2 0 0 0 0
20 27 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxychromen-4-one
4.2 InChl
InChI=1S/C16H12O8/c1-23-16-13(22)11-9(19)5-10(20)12(21)15(11)24-14(16)6-2-3-7(17)8(18)4-6/h2-5,17-21H,1H3
4.3 InChlKey
WLHKPDQFOBROCS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC(=C(C=C3)O)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 |
| 金荞麦 |
Wild Buckwheat Rhizome |
Rhizoma Fagopyri Cymosi |
7. 相关靶点
8. 相关疾病
