3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
-1.2704 -0.4839 1.4169 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6277 -1.3316 -1.9755 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3614 1.7834 1.6528 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8717 0.1348 0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1423 3.3547 -0.4679 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3921 -1.6051 -1.8933 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2896 1.3886 -1.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5616 -3.4307 -0.1316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7437 0.5064 -0.7126 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7621 0.4068 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3057 1.8964 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 -0.5694 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3852 1.1465 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5194 -0.4240 -1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2076 -1.5239 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8997 -0.5151 -1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7655 1.0554 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5227 0.2245 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6818 2.1540 -0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8745 -1.4153 2.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8657 -2.5345 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6435 -2.4121 1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5919 -1.2107 3.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9133 -2.0524 -2.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5147 2.6074 2.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3413 -0.8695 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4557 3.7194 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9137 0.3832 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6530 2.6807 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3788 2.0311 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7649 1.7626 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9807 -0.9766 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1126 -3.1373 2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5146 -1.2667 3.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0819 -1.9637 4.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9466 -0.2252 4.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9666 -2.3712 -2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6474 -2.6486 -3.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1998 -2.7571 -2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4428 -1.3787 -3.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0302 3.3888 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7971 2.0121 3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1561 3.1169 3.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4328 -0.8152 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0515 -1.8652 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9515 -0.6986 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7012 4.6914 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1877 2.9838 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4816 3.8070 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 19 1 0 0 0 0
5 27 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 19 2 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 19 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 2 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
22 33 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
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoate
4.2 InChl
InChI=1S/C19H22O8/c1-10-6-13(20)17(22)18(27-10)12(9-16(21)25-4)11-7-14(23-2)19(26-5)15(8-11)24-3/h6-8,12,22H,9H2,1-5H3
4.3 InChlKey
ASSREAKSKUDWIZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)C(=C(O1)C(CC(=O)OC)C2=CC(=C(C(=C2)OC)OC)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
