3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
0.3773 0.9967 -0.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0702 -2.7026 -0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4368 -1.6424 -0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0500 -3.1308 0.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6215 3.0918 0.2685 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6617 0.6242 2.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8849 1.0553 -0.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0739 -1.4061 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3985 -0.1441 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3718 -0.3776 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7378 0.8598 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5523 -1.5936 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8327 0.1695 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7654 -0.4577 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7390 -2.6650 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4922 2.0287 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5804 0.2504 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4471 0.3855 -1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5188 0.7119 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8834 1.9533 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9422 0.5472 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8087 0.6822 -1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5562 0.7632 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2052 -3.4556 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6757 -2.5099 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9921 2.9936 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1023 0.0832 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8775 0.3261 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6040 0.6672 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2811 0.8496 -2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3930 -1.4755 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5989 -2.4582 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0210 3.8568 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0729 0.4460 2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2429 1.0709 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 12 2 0 0 0 0
3 14 1 0 0 0 0
3 31 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 20 1 0 0 0 0
5 33 1 0 0 0 0
6 21 1 0 0 0 0
6 34 1 0 0 0 0
7 23 1 0 0 0 0
7 35 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 16 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
17 21 1 0 0 0 0
17 27 1 0 0 0 0
18 22 2 0 0 0 0
18 28 1 0 0 0 0
19 20 2 0 0 0 0
19 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
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(hydroxymethyl)chromen-4-one
4.2 InChl
InChI=1S/C16H12O7/c17-6-9-15(22)14-12(21)4-8(18)5-13(14)23-16(9)7-1-2-10(19)11(20)3-7/h1-5,17-21H,6H2
4.3 InChlKey
NWYYMLNNXGJOKK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)CO)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
7. 相关靶点
8. 相关疾病
