3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
0.0120 0.7769 -0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2994 -1.3731 0.4157 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0321 -2.6893 0.5196 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9998 3.3059 -0.3414 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8011 2.0675 0.6810 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2784 -0.0782 -0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1190 -0.3557 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3585 0.7921 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6671 -0.4333 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 -0.3369 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5128 -0.2808 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4280 -1.6427 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0468 -1.6058 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9894 2.0250 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1412 0.9537 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3814 2.1041 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7903 0.8309 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8838 -1.4133 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1797 0.9219 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2732 -1.3223 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9211 -0.1547 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7296 -2.0918 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5614 -2.5483 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3998 2.9225 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2263 1.0152 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2319 1.6791 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4154 -2.3314 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8386 -2.1665 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1569 -3.0433 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8965 -2.2967 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5036 -1.5231 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9618 3.1768 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7593 1.9551 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6208 -0.9153 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 12 2 0 0 0 0
4 16 1 0 0 0 0
4 32 1 0 0 0 0
5 19 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 8 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 15 2 0 0 0 0
12 13 1 0 0 0 0
13 23 1 0 0 0 0
14 16 2 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
18 20 2 0 0 0 0
18 27 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxychromen-4-one
4.2 InChl
InChI=1S/C16H12O6/c1-21-14-5-9(17)6-15-16(14)12(20)7-13(22-15)8-2-3-10(18)11(19)4-8/h2-7,17-19H,1H3
4.3 InChlKey
OZPMKAZMPNDLKX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C(=O)C=C(O2)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
