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
0.0014 0.9805 -0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4530 2.0994 -0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7263 0.5308 0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4818 -3.0798 0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0977 -2.7657 0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6861 1.7031 -0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9820 -1.2521 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5015 -0.9458 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0814 0.1379 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2577 0.4262 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3549 -1.8652 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3409 0.7409 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8104 -1.4351 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1317 -2.0445 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3315 1.3170 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4918 -0.0461 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3871 -1.4361 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6403 0.8332 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8791 -0.5402 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4830 2.7965 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3367 0.7515 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3713 3.0937 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0710 -3.1281 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0858 2.3733 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2812 -2.0524 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9043 -0.9031 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0622 -2.8897 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5685 3.8663 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5601 2.6237 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3482 2.4870 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4931 -0.1986 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7223 1.4190 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3088 1.2242 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3205 3.6382 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8527 3.4241 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8189 3.3473 -1.1234 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 12 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 11 2 0 0 0 0
5 13 1 0 0 0 0
5 27 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 12 1 0 0 0 0
10 15 2 0 0 0 0
12 16 2 0 0 0 0
13 19 1 0 0 0 0
14 17 2 0 0 0 0
14 23 1 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
17 25 1 0 0 0 0
18 19 2 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-3,5,6-trimethoxyxanthen-9-one
4.2 InChl
InChI=1S/C16H14O6/c1-19-8-6-10(17)13-12(7-8)22-15-9(14(13)18)4-5-11(20-2)16(15)21-3/h4-7,17H,1-3H3
4.3 InChlKey
MNLGBRDSLUAKRO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)C(=O)C3=C(C=C(C=C3O2)OC)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
