3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-2.0146 -0.8867 -1.3512 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0665 0.6545 1.6819 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4313 -2.4880 1.3802 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0134 -2.9492 -1.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 2.9980 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2764 2.3397 -0.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4540 -2.1597 1.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1262 -2.2319 -0.7102 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4495 -0.3463 0.8901 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4321 -1.4225 0.4513 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9703 0.2233 -0.4373 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5743 0.7958 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8217 -1.8743 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8627 -0.9430 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5199 -0.0515 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3727 2.1564 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8158 0.4617 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9231 2.6696 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9750 -0.4604 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0173 1.8222 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6617 -0.8608 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1325 4.3733 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8026 -1.8203 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6258 -0.7815 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6591 0.9811 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4796 -1.7507 -0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9102 -0.1027 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3336 -0.6445 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3750 -1.1160 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4024 0.2225 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0482 -3.1687 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 3.7173 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7034 0.0051 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6461 -1.3654 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9409 -1.3486 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0624 0.0240 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2232 3.2958 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0891 4.8941 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6251 4.8281 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5821 4.5149 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1998 -2.7730 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 30 1 0 0 0 0
3 10 1 0 0 0 0
3 31 1 0 0 0 0
4 13 2 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 20 1 0 0 0 0
6 37 1 0 0 0 0
7 23 1 0 0 0 0
7 41 1 0 0 0 0
8 23 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-2-hydroxy-4-methoxyphenyl]propanoic acid
4.2 InChl
InChI=1S/C15H18O8/c1-15(21)13(19)12(23-14(15)20)8-5-7(3-4-11(17)18)9(16)6-10(8)22-2/h5-6,12-13,16,19,21H,3-4H2,1-2H3,(H,17,18)
4.3 InChlKey
BNLUQONOBPMVBG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(C(OC1=O)C2=C(C=C(C(=C2)CCC(=O)O)O)OC)O)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
