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
0.7797 2.2930 0.1701 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8847 -1.3624 -0.3670 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3151 -2.2732 -0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1922 -1.6566 -0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4136 1.3433 -0.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2678 -0.1131 -1.9955 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4242 -0.6518 0.4741 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4930 -0.0148 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9455 0.5841 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7652 1.3489 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0912 -0.4715 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5383 -0.9320 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3790 0.2611 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8566 -0.4754 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0840 1.8031 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5210 1.8537 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1292 0.8893 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1599 0.2246 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9625 -0.0096 1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5183 -0.0813 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3208 -0.3155 1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0987 -0.3514 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4392 -1.8927 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2981 2.8659 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1829 2.7016 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7156 0.4330 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3692 0.0135 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7602 -0.5241 2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3694 -2.4721 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0064 0.5857 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2670 -2.5548 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6894 -2.4748 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8258 -1.0912 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1822 -0.3407 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6485 -0.8087 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 12 1 0 0 0 0
3 29 1 0 0 0 0
4 11 2 0 0 0 0
5 17 1 0 0 0 0
5 30 1 0 0 0 0
6 20 1 0 0 0 0
6 34 1 0 0 0 0
7 22 1 0 0 0 0
7 35 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 16 2 0 0 0 0
10 15 1 0 0 0 0
12 14 2 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
18 20 1 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 28 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
4.2 InChl
InChI=1S/C16H12O7/c1-22-16-11(19)5-12-13(15(16)21)14(20)8(6-23-12)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3
4.3 InChlKey
VYCWOMOGAIPFPW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC(=C(C=C3)O)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
