3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
-1.1406 -2.3206 -0.6258 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9041 -1.3265 1.5359 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3547 -3.9781 -0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0491 -0.2286 -2.0945 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3263 3.3733 -1.3220 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 4.1371 0.9215 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2450 1.2590 1.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2200 1.7867 -0.4058 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8626 -2.2455 0.6020 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9215 -1.1304 0.5160 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3752 0.2775 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4545 -3.6164 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1961 -2.0623 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9359 -1.5516 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 1.1919 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6468 0.6608 1.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7437 -1.0122 -1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4158 -1.2769 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0185 -2.8571 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1134 -0.7568 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3883 -2.6017 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0991 2.4896 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1446 1.9584 1.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7596 -0.2937 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3708 2.8729 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0659 1.0368 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5895 0.8237 -2.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0799 2.9017 -2.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5136 2.4890 1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1883 -2.0219 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4487 -1.2343 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6702 -4.3790 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9880 -3.6284 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1731 0.8404 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4714 -0.0325 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9619 -2.2157 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7586 -0.8855 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6135 -3.6857 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5931 0.0378 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0191 -3.2281 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4580 -0.5287 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5854 2.2452 2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8386 -0.1053 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4905 -0.7208 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7094 -4.8559 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1874 1.3410 -3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0323 1.5637 -2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3110 0.4359 -3.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3920 4.2182 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1595 3.7327 -3.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5661 2.0881 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1016 2.6322 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2016 3.3388 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8343 2.5004 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9299 2.5597 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 41 1 0 0 0 0
3 12 1 0 0 0 0
3 45 1 0 0 0 0
4 17 1 0 0 0 0
4 27 1 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 25 1 0 0 0 0
6 49 1 0 0 0 0
7 26 1 0 0 0 0
7 29 1 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 18 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 22 1 0 0 0 0
15 34 1 0 0 0 0
16 23 2 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
18 24 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 25 2 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propanoate
4.2 InChl
InChI=1S/C21H26O8/c1-26-17-11-14(6-7-15(17)23)21(25)19(12-22)29-16-8-4-13(10-18(16)27-2)5-9-20(24)28-3/h4,6-8,10-11,19,21-23,25H,5,9,12H2,1-3H3/t19-,21+/m1/s1
4.3 InChlKey
UEAOADUQERUBCN-CTNGQTDRSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CCC(=O)OC)O[C@H](CO)[C@H](C2=CC(=C(C=C2)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
