3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 35 0 0 0 0 0 0 0999 V2000
-0.3497 2.1735 0.1549 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5107 -1.3758 -0.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9933 0.9849 -0.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8756 -2.4391 0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6429 -1.7879 0.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 0.1645 -2.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0534 -0.1568 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3354 1.2199 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3811 -0.6180 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0876 -1.0985 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6570 0.7304 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3850 0.4736 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3530 -0.5985 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6553 1.6778 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8249 0.1674 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9544 1.7440 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5278 -0.3537 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5438 0.0248 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 0.0180 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9077 -0.2650 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8443 -0.2719 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5580 -0.4135 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8852 2.7376 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6153 2.6020 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1874 -0.4960 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1184 -0.4667 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9394 0.1240 2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9261 -2.6336 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4699 -0.3767 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3507 -0.3878 2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6200 -0.6393 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9842 0.3386 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 10 1 0 0 0 0
4 28 1 0 0 0 0
5 13 2 0 0 0 0
6 18 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
14 23 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 27 1 0 0 0 0
20 22 1 0 0 0 0
20 29 1 0 0 0 0
21 22 2 0 0 0 0
21 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
9-hydroxy-7-(2-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
4.2 InChl
InChI=1S/C16H10O6/c17-10-4-2-1-3-8(10)9-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(9)18/h1-6,17,19H,7H2
4.3 InChlKey
ITRQVDOUFMSYII-UHFFFAOYSA-N
4.4 Canonical SMILES
C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=CC=C4O)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
