3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
-5.7173 -0.2275 -0.5184 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5822 1.3888 0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7095 -1.9820 0.3230 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7086 2.8905 0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8074 0.5020 0.6401 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2398 -3.2152 0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3818 -1.2065 -0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3852 1.5578 -0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1496 0.5515 -0.4385 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9460 -1.5983 -0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1334 0.0448 -1.8189 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7517 0.3277 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4261 -0.8663 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7983 -0.5318 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6692 0.4809 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8421 0.8648 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 -0.7217 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7013 -2.1149 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3511 1.6931 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0097 -1.2400 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0174 1.6054 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7737 -0.7348 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4507 0.4835 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7440 1.6898 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2061 -0.5192 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2071 0.8774 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0132 -2.3261 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9992 2.6892 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3037 -1.6786 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2936 2.6282 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3621 3.6093 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1950 -2.1604 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2008 2.5128 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8338 0.2418 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
1 10 2 0 0 0 0
1 11 2 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 19 1 0 0 0 0
4 31 1 0 0 0 0
5 23 1 0 0 0 0
6 18 2 0 0 0 0
7 25 1 0 0 0 0
7 32 1 0 0 0 0
8 26 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 21 2 0 0 0 0
17 22 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 27 1 0 0 0 0
21 26 1 0 0 0 0
21 28 1 0 0 0 0
22 23 1 0 0 0 0
22 29 1 0 0 0 0
23 24 2 0 0 0 0
24 30 1 0 0 0 0
25 26 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1,8,9-trihydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) hydrogen sulfate
4.2 InChl
InChI=1S/C15H8O10S/c16-7-3-6-10(4-8(7)17)23-14-12(6)15(19)24-11-2-5(25-26(20,21)22)1-9(18)13(11)14/h1-4,16-18H,(H,20,21,22)
4.3 InChlKey
PHQCOGFAQDXAHJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)OS(=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
