3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
2.5487 0.2077 -2.0129 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2538 2.3505 -0.8249 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 1.0059 1.9162 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0591 0.9959 -2.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0172 -1.0117 1.1106 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0567 -2.3070 -1.1612 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0502 -2.6186 1.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3294 0.1812 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2007 0.6066 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0371 0.6110 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -1.1162 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4435 0.4040 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3981 1.0775 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1156 0.8042 1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5160 0.5959 1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6012 0.3985 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2733 0.7988 2.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7393 -1.5175 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6374 0.6762 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8080 -0.6212 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7538 0.5904 2.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4044 -2.0777 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8595 0.0090 -2.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4015 3.1946 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1362 -3.2378 -1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5956 0.2441 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2072 0.9511 3.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8732 -2.5294 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5092 1.3203 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5856 1.0560 3.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0925 -0.4377 2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5536 1.1545 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0507 1.1194 2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7546 -0.1291 -3.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3174 -0.9057 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4923 0.8910 -2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1061 4.1660 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7225 3.3723 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2127 2.8180 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9557 -1.9377 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4333 -3.2651 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8082 -4.2366 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9935 -2.9155 -0.6963 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 24 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 40 1 0 0 0 0
6 22 1 0 0 0 0
6 25 1 0 0 0 0
7 22 2 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
12 16 2 0 0 0 0
13 19 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 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 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate
4.2 InChl
InChI=1S/C18H18O7/c1-9-5-12(20)16(13(6-9)23-2)17(21)15-11(18(22)25-4)7-10(19)8-14(15)24-3/h5-8,19-20H,1-4H3
4.3 InChlKey
XJOBKBUGVMLSEJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)OC)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
