3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-0.0199 1.7403 0.0607 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4040 -2.3187 -0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1877 -2.6051 -0.2011 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8529 -2.7927 0.9839 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7467 1.3775 0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4460 -0.2059 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2266 1.1676 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7461 -0.7145 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 -0.4733 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2833 -1.1061 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1174 0.9158 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6161 1.5372 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3160 2.0404 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8303 0.1624 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2060 -1.2464 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 -2.1709 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3659 1.5375 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5304 0.7696 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4503 -0.6196 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7781 2.4712 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8967 0.5336 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 3.1119 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8489 -0.2166 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4943 -2.6709 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1178 -2.3224 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4332 2.6200 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3214 -1.2664 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5323 3.3859 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6334 2.0128 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 2.7446 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2756 -2.9304 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0760 -3.7333 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9687 -0.0089 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9320 -0.1361 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7758 1.1833 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 10 2 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 16 1 0 0 0 0
4 32 1 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 13 2 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
11 17 2 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 20 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
15 19 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
18 19 2 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-8-(hydroxymethyl)-3-methoxy-6-methylxanthen-9-one
4.2 InChl
InChI=1S/C16H14O5/c1-8-3-9(7-17)14-12(4-8)21-13-6-10(20-2)5-11(18)15(13)16(14)19/h3-6,17-18H,7H2,1-2H3
4.3 InChlKey
RWXQNINQKMVTEI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C2C(=C1)OC3=CC(=CC(=C3C2=O)O)OC)CO
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
