3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
-0.2571 2.4337 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8655 -0.5826 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9810 2.1936 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8863 0.1356 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4233 2.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0473 -0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2854 0.2420 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1467 0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 1.6342 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0023 1.8518 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2117 -1.8732 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4843 -0.4902 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5136 -0.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6036 2.2888 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0734 2.6577 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7222 0.1590 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7819 1.5488 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6012 0.6321 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2884 -2.5534 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2889 -2.5531 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4506 2.1098 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4452 -3.9394 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4458 -3.9391 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5239 -4.6322 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4672 -1.5777 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6728 -1.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6447 3.3753 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9694 3.7377 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2280 -2.0263 -2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2290 -2.0260 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5059 -4.4791 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 -4.4787 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6459 -5.7115 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6325 -1.5268 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6879 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4954 0.8941 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 16 1 0 0 0 0
2 34 1 0 0 0 0
3 17 1 0 0 0 0
3 35 1 0 0 0 0
4 18 1 0 0 0 0
4 36 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 14 2 0 0 0 0
10 15 2 0 0 0 0
11 19 2 0 0 0 0
11 20 1 0 0 0 0
12 16 1 0 0 0 0
12 25 1 0 0 0 0
13 18 2 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 21 1 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 29 1 0 0 0 0
20 23 2 0 0 0 0
20 30 1 0 0 0 0
22 24 2 0 0 0 0
22 31 1 0 0 0 0
23 24 1 0 0 0 0
23 32 1 0 0 0 0
24 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6,7-trihydroxy-9-phenylxanthen-3-one
4.2 InChl
InChI=1S/C19H12O5/c20-13-6-11-17(8-15(13)22)24-18-9-16(23)14(21)7-12(18)19(11)10-4-2-1-3-5-10/h1-9,20-22H
4.3 InChlKey
YDCFOUBAMGLLKA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)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
