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
-4.4214 2.3992 -0.0533 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2634 -0.0876 -0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3395 0.9802 -0.8798 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1539 -3.3582 0.6450 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5882 -3.8565 0.8785 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6769 2.2919 1.0467 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4738 1.0613 -0.6811 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9818 2.8525 -0.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1700 2.1420 1.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6145 3.3718 -0.7672 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4036 -1.7678 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0424 -0.4932 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2654 -0.9897 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 -0.4495 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3435 -2.7237 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7503 -2.1263 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0447 -2.2404 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0285 0.4330 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3746 0.0789 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7345 -1.1980 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0194 0.6788 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 -1.0669 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3093 1.1896 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8229 -0.5560 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2112 0.5722 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6956 2.8624 1.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 -2.9243 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7374 1.4199 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7855 -1.4679 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2790 1.1167 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2476 -1.9442 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5151 -1.0461 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3879 -3.9157 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9543 0.5072 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1581 3.7289 2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4079 2.1697 2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8322 3.2364 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2208 3.6996 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
1 9 2 0 0 0 0
1 10 2 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 19 1 0 0 0 0
4 16 1 0 0 0 0
4 33 1 0 0 0 0
5 15 2 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
7 25 1 0 0 0 0
7 34 1 0 0 0 0
8 38 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 18 2 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
19 20 2 0 0 0 0
20 29 1 0 0 0 0
21 23 1 0 0 0 0
21 30 1 0 0 0 0
22 24 2 0 0 0 0
22 31 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 32 1 0 0 0 0
26 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl] hydrogen sulfate
4.2 InChl
InChI=1S/C16H12O9S/c1-23-14-4-8(2-3-10(14)17)13-7-12(19)16-11(18)5-9(6-15(16)24-13)25-26(20,21)22/h2-7,17-18H,1H3,(H,20,21,22)
4.3 InChlKey
YIYDRDIIVCKVSU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)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
