3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-0.8872 2.8291 -0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2933 0.0706 1.7840 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7841 0.4532 -2.2999 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3453 0.6185 -2.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7451 0.4931 1.5061 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6684 -3.0471 0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4767 -2.1194 -1.6663 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0380 0.4570 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5366 0.2620 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2662 0.4557 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7531 -0.7307 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5689 1.6568 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4755 0.0782 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7297 0.2723 -0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8847 -0.0985 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9991 -0.7189 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 -0.1042 1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9178 0.0899 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8149 1.6687 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5299 0.4810 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2275 -2.0015 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1551 -0.2931 1.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 3.5804 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2177 -4.3531 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5845 -1.6272 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6403 -0.2489 2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8711 0.0959 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2235 2.6066 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9119 -0.7875 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5482 0.6739 2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9983 -0.9261 2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4688 -0.0734 2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7127 0.4265 -2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1463 3.9752 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9647 2.9732 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4266 4.4212 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9564 1.4052 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6494 -5.0759 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1270 -4.4083 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5577 -4.5925 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 32 1 0 0 0 0
3 14 1 0 0 0 0
3 33 1 0 0 0 0
4 10 2 0 0 0 0
5 20 1 0 0 0 0
5 37 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 21 2 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
12 19 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
16 20 2 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
4.2 InChl
InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3
4.3 InChlKey
YJRLSCDUYLRBIZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2OC)O)C(=O)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
