3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 53 0 0 0 0 0 0 0999 V2000
-4.9651 -0.5413 -0.5194 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5812 -0.0477 1.8026 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4004 -0.9624 -1.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 -3.9738 0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3777 1.0971 0.5699 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8190 -0.1027 -2.2171 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4495 3.4603 0.6289 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5912 1.5133 -1.6648 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5187 -1.7212 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6016 -0.8502 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1901 -1.2832 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0194 -0.4925 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7482 -0.9102 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8560 -1.3347 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3546 -0.4464 1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4424 0.5934 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6984 -3.0859 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6417 1.4259 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1403 -1.2388 1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0293 -0.0931 -1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3367 0.3304 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4109 -0.8210 2.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8357 0.8091 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0296 -2.7017 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5371 0.3285 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9512 -3.5754 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5885 2.8080 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3593 0.7274 -1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9866 1.5804 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7706 0.7267 1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7415 3.5732 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9383 2.9609 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5894 1.1241 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7950 1.1238 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5810 -1.5257 2.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6579 -0.7898 3.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0014 -3.0934 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1037 -4.6363 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2060 0.7302 -2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9241 1.1135 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9412 0.7303 2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7158 4.6492 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8342 3.5597 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1352 -0.6773 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7521 1.4325 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9927 -4.8693 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7148 2.8351 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2776 1.4528 -2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
3 13 1 0 0 0 0
3 44 1 0 0 0 0
4 17 1 0 0 0 0
4 46 1 0 0 0 0
5 16 2 0 0 0 0
6 20 2 0 0 0 0
7 27 1 0 0 0 0
7 47 1 0 0 0 0
8 33 1 0 0 0 0
8 48 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 17 2 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
12 20 1 0 0 0 0
14 24 1 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
17 26 1 0 0 0 0
18 23 1 0 0 0 0
18 27 2 0 0 0 0
19 22 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
21 25 2 0 0 0 0
21 28 1 0 0 0 0
22 36 1 0 0 0 0
23 29 2 0 0 0 0
24 26 2 0 0 0 0
24 37 1 0 0 0 0
25 30 1 0 0 0 0
26 38 1 0 0 0 0
27 31 1 0 0 0 0
28 33 2 0 0 0 0
28 39 1 0 0 0 0
29 32 1 0 0 0 0
29 40 1 0 0 0 0
30 34 2 0 0 0 0
30 41 1 0 0 0 0
31 32 2 0 0 0 0
31 42 1 0 0 0 0
32 43 1 0 0 0 0
33 34 1 0 0 0 0
34 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(1,7-dihydroxy-9-oxoxanthen-2-yl)-2,8-dihydroxyxanthen-9-one
4.2 InChl
InChI=1S/C26H14O8/c27-11-4-7-16-13(10-11)25(31)23-19(33-16)8-5-12(24(23)30)20-15(29)6-9-18-22(20)26(32)21-14(28)2-1-3-17(21)34-18/h1-10,27-30H
4.3 InChlKey
UXDQDXXZVIQLOK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)C4=C(C5=C(C=C4)OC6=C(C5=O)C=C(C=C6)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
