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
-1.8519 2.6389 -0.3274 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6802 -1.0567 0.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3583 1.6331 -2.0137 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3532 0.4976 1.8127 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8141 0.7900 -2.2967 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1641 -2.7054 0.2861 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3878 -2.0081 -1.8962 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0014 0.4061 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5535 0.6512 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2074 -0.9699 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 0.9306 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0313 1.2906 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5259 0.4466 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7649 0.5945 -0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4435 -1.4615 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2676 0.7989 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4736 -0.5772 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9209 0.1288 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7097 0.1855 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9487 0.3335 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1530 -1.9213 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1863 -0.1521 1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3686 3.3058 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6886 -0.0968 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1917 -3.6826 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6153 -2.5328 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0294 1.5353 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6900 0.0232 2.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8897 0.2881 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1460 0.2474 2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3585 -1.2317 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0447 0.3164 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5311 0.3298 2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9203 0.8193 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5297 4.3794 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2962 3.1302 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9060 2.9808 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5803 -0.6532 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9679 0.4938 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3972 0.5324 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3294 -4.2258 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1327 -3.1908 -0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8940 -4.3916 -0.6890 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 17 1 0 0 0 0
2 24 1 0 0 0 0
3 11 2 0 0 0 0
4 13 1 0 0 0 0
4 33 1 0 0 0 0
5 14 1 0 0 0 0
5 34 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 21 2 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
12 16 2 0 0 0 0
13 19 1 0 0 0 0
14 20 2 0 0 0 0
15 17 2 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 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
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 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dimethoxybenzoate
4.2 InChl
InChI=1S/C18H18O7/c1-9-5-12(19)16(13(20)6-9)17(21)15-11(18(22)25-4)7-10(23-2)8-14(15)24-3/h5-8,19-20H,1-4H3
4.3 InChlKey
YLCJNMGKCHGJRF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2OC)OC)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
