3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
2.4571 -1.2600 -1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1678 -0.6546 0.4255 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7072 3.1261 0.6096 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8516 3.8133 -0.4855 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3835 1.6711 -0.5706 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4131 -3.3383 0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7350 -1.5531 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1037 -0.1760 -0.3409 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3806 0.3226 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8221 -1.8745 -1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6711 -2.4636 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2454 1.2272 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0306 0.7052 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4678 2.5999 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0779 1.5623 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4168 3.4532 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8601 2.9376 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4134 0.9900 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4072 -1.2071 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5395 -0.4681 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 -2.5926 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7687 -1.1027 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7295 -3.2308 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8594 -2.4870 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5328 0.6183 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1006 0.8476 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0135 -0.4939 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6989 -2.8864 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8183 -1.1779 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8015 -1.8093 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3175 -2.0890 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6551 -2.5683 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 -3.4720 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5867 4.5235 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6694 4.0898 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6596 -0.5411 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6899 3.3437 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8185 -4.3084 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8117 -2.9868 -0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6723 -4.2742 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 35 1 0 0 0 0
4 17 1 0 0 0 0
4 37 1 0 0 0 0
5 18 2 0 0 0 0
6 21 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3,3-dimethyloxiran-2-yl)methyl]-1,3,5-trihydroxyxanthen-9-one
4.2 InChl
InChI=1S/C18H16O6/c1-18(2)13(24-18)6-9-11(20)7-12(21)14-15(22)8-4-3-5-10(19)16(8)23-17(9)14/h3-5,7,13,19-21H,6H2,1-2H3
4.3 InChlKey
GVFYVXVYNTXZDZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(O1)CC2=C3C(=C(C=C2O)O)C(=O)C4=C(O3)C(=CC=C4)O)C
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
