3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-1.1461 -1.2284 -1.7122 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4544 1.2756 -0.8267 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2993 -2.7067 -0.3942 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0259 2.0157 -0.4959 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5474 -1.2303 1.3517 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4965 1.0126 1.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3364 2.8579 0.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7704 -0.1330 -0.8744 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7592 -0.0396 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6623 -0.3449 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2269 0.0612 -0.1257 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1250 -1.6342 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4937 0.7529 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4482 -1.8301 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8169 0.5570 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2941 -0.7345 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1550 0.0378 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9770 -3.2052 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7175 1.6865 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7999 1.3765 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1597 1.4534 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8667 0.7504 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4963 0.8268 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6494 -0.9260 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4848 -0.7762 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3187 -0.9186 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5333 -1.2522 -2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0298 -3.1877 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4204 -3.6959 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9165 -3.8092 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7576 -3.5399 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0700 2.0546 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8464 2.1970 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4875 1.6249 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1228 0.4633 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6904 0.8604 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1891 0.9737 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6671 2.4200 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1395 -1.2646 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 27 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 31 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 17 1 0 0 0 0
5 39 1 0 0 0 0
6 17 2 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 17 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
16 26 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 21 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4S)-4-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-4-hydroxy-2-methoxybutanoic acid
4.2 InChl
InChI=1S/C14H18O7/c1-6-4-8(7(2)15)13(18)11(12(6)17)9(16)5-10(21-3)14(19)20/h4,9-10,16-18H,5H2,1-3H3,(H,19,20)/t9-,10-/m0/s1
4.3 InChlKey
WTTHPSZUSQNYFG-UWVGGRQHSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1O)[C@H](C[C@@H](C(=O)O)OC)O)O)C(=O)C
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
