3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
0.9565 1.9317 -0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3224 -2.7269 0.1917 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1766 -1.9869 0.2245 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5513 3.4012 -0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0058 -1.8804 -0.9643 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0050 -1.8983 1.3376 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8301 0.2763 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5721 -0.4269 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8910 0.9264 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3713 1.5888 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.8148 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1994 0.0059 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5807 -1.3934 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2296 1.3171 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2402 0.3556 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2894 2.6401 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9160 -0.9970 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1116 1.0604 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6578 2.3750 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6693 0.7757 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7677 -1.3323 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5670 -3.1973 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4806 2.3720 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9334 3.6640 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7030 -1.7470 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1811 0.8671 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0615 0.9621 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2826 0.0047 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7807 1.6882 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 -2.8856 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0649 4.2399 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6992 -3.4956 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5433 -3.1985 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8872 -3.9037 -0.4983 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 13 1 0 0 0 0
2 30 1 0 0 0 0
3 11 2 0 0 0 0
4 19 1 0 0 0 0
4 31 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 21 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 14 2 0 0 0 0
10 16 2 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
18 19 2 0 0 0 0
18 26 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate
4.2 InChl
InChI=1S/C16H12O6/c1-7-3-10(18)14-11(4-7)22-12-6-8(17)5-9(16(20)21-2)13(12)15(14)19/h3-6,17-18H,1-2H3
4.3 InChlKey
MJOGVUMPZLEYIH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C2C(=C1)OC3=CC(=CC(=C3C2=O)C(=O)OC)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
