3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 1 0 0 0 0 0999 V2000
-3.4221 0.6246 1.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 -1.6463 -0.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6343 -3.9426 -0.2775 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 1.9742 0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1208 -3.9288 -0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5270 3.1699 0.3245 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6749 0.9250 0.8483 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3258 0.3865 -0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4064 -0.3569 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2279 0.8951 0.4479 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0133 -0.3633 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6782 -1.5611 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 0.8904 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7396 1.4806 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1073 -1.5608 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2140 0.7779 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7759 -0.4863 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0289 -2.7631 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0683 1.5605 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4202 -2.7618 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5161 1.0161 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0257 1.9139 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1611 -0.6162 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9880 2.0795 -1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4088 1.7777 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9758 0.5153 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7303 1.6359 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1110 1.8157 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1918 -1.5894 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6008 -1.6013 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6766 1.2950 -2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4413 2.4381 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5771 2.9136 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0482 2.6562 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0198 -4.6624 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0696 -3.7370 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5606 3.1451 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5444 -0.5542 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 18 1 0 0 0 0
3 35 1 0 0 0 0
4 13 2 0 0 0 0
5 20 1 0 0 0 0
5 36 1 0 0 0 0
6 22 1 0 0 0 0
6 37 1 0 0 0 0
7 21 2 0 0 0 0
8 26 1 0 0 0 0
8 38 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
10 14 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
14 19 2 0 0 0 0
14 28 1 0 0 0 0
15 20 1 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 22 2 0 0 0 0
17 23 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
25 26 2 0 0 0 0
25 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4,6,8-tetrahydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)xanthen-9-one
4.2 InChl
InChI=1S/C18H12O8/c1-6-2-11(26-18(6)24)8-5-10(21)15(22)17-13(8)16(23)14-9(20)3-7(19)4-12(14)25-17/h2-5,11,19-22H,1H3
4.3 InChlKey
FNWVTNYGGFPWNK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(OC1=O)C2=CC(=C(C3=C2C(=O)C4=C(C=C(C=C4O3)O)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
