3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
0.7524 -1.5677 0.1574 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9671 -1.0831 0.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7247 1.6587 -0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7121 -2.6564 0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2718 2.4704 -0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8843 2.1302 -0.2235 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2100 0.6657 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3226 -0.7173 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2710 0.3349 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1330 1.2623 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0141 -1.0289 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5879 -1.3048 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3523 1.4666 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7315 -0.5091 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6136 0.8738 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5846 0.8084 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0796 -1.9273 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6448 -0.0940 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3932 -1.4592 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5562 -1.4828 -1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2507 2.1596 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2737 2.5450 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8946 -2.9928 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6719 0.2594 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2210 -2.1591 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 -3.0440 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0729 2.6585 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5335 -1.9240 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9353 -2.2339 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6991 -0.6186 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1369 2.7588 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5152 2.7974 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5441 1.3360 1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 12 1 0 0 0 0
4 26 1 0 0 0 0
5 10 2 0 0 0 0
6 16 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 2 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 15 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 19 2 0 0 0 0
18 24 1 0 0 0 0
19 25 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 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5-dihydroxy-6,7-dimethoxyxanthen-9-one
4.2 InChl
InChI=1S/C15H12O6/c1-19-10-6-7-12(17)11-8(16)4-3-5-9(11)21-14(7)13(18)15(10)20-2/h3-6,16,18H,1-2H3
4.3 InChlKey
HJFHTGGYJGLTDE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)C(=O)C3=C(C=CC=C3O2)O)O)OC
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
