3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
0.7423 -1.3202 0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2908 0.9232 -0.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1396 -2.5592 0.3750 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9624 -1.8121 -0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1224 2.5738 -0.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4707 2.7482 -0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0741 2.9415 -0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6447 0.6760 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 0.8537 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4792 -0.7035 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 -0.5362 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5506 1.5331 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9222 1.2304 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6004 -1.5360 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0384 0.3938 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0914 -1.2017 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0404 1.5841 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8781 -0.9868 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2835 -0.4766 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2578 0.9135 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9510 1.2764 0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2312 -3.3051 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7110 -3.2102 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4107 -2.6000 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2375 -0.9889 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1926 1.4680 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2779 3.0491 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1762 3.2984 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9331 1.6861 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3825 2.0393 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0921 0.3946 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6832 -3.7141 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 -3.5978 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 -3.4509 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2466 -4.3688 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1552 -3.0585 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3651 -3.1102 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 18 1 0 0 0 0
4 23 1 0 0 0 0
5 13 1 0 0 0 0
5 27 1 0 0 0 0
6 12 2 0 0 0 0
7 17 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 17 2 0 0 0 0
10 14 2 0 0 0 0
11 16 2 0 0 0 0
13 15 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
19 20 2 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,8-dihydroxy-2,3,5-trimethoxyxanthen-9-one
4.2 InChl
InChI=1S/C16H14O7/c1-20-8-5-4-7(17)11-13(18)12-9(23-15(8)11)6-10(21-2)16(22-3)14(12)19/h4-6,17,19H,1-3H3
4.3 InChlKey
YHSSNUSRPSUDRS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C(=C(C=C1)O)C(=O)C3=C(C(=C(C=C3O2)OC)OC)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
