3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-0.9696 -1.1148 0.1465 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2215 0.7334 -0.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6837 -1.9671 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1837 2.5468 -0.3309 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4552 -2.1651 0.3765 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4095 2.9226 -0.2121 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5669 0.7680 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2958 -0.5942 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9062 1.1370 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0335 -0.2466 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5591 1.7143 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8833 1.2224 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3496 -1.5102 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9319 0.3024 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6659 -1.0612 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3028 -0.8158 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0377 1.9567 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4358 -0.0015 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3032 1.3822 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9066 1.0391 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3259 -3.3414 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6023 -2.9072 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0788 -2.5562 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9554 3.0360 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4263 -0.4385 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1872 2.0133 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1434 2.6436 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0174 0.1400 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3768 1.8137 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9023 1.4124 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2568 -3.9182 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7315 -3.6876 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 -3.5418 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6998 -3.9654 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7229 -2.7824 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5038 -2.5928 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 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 27 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 16 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
14 15 2 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
18 25 1 0 0 0 0
19 26 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
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-2,3,5-trimethoxyxanthen-9-one
4.2 InChl
InChI=1S/C16H14O6/c1-19-9-6-4-5-8-13(17)12-10(22-15(8)9)7-11(20-2)16(21-3)14(12)18/h4-7,18H,1-3H3
4.3 InChlKey
FFVKXGZKJBHJMS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC2=C1OC3=CC(=C(C(=C3C2=O)O)OC)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
