3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-1.0114 -0.3921 -0.5391 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1878 -0.2849 1.4595 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5350 -1.0647 1.4606 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3515 -1.6474 -1.3647 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 -1.5714 2.7882 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7231 -0.5860 -3.2658 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9661 -2.6695 -0.1988 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9637 4.4805 -1.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0242 4.6768 0.9636 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3228 -1.4407 0.8051 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3771 -0.9127 -0.6285 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1313 -0.8576 1.5649 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0146 -1.0542 -1.3113 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8423 -0.9739 0.7515 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0124 -0.4277 -2.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4267 -0.2729 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0369 0.9309 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3579 2.2355 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -1.4828 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3003 0.9249 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3334 -1.4889 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4834 2.7144 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9485 -0.2850 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1516 4.0522 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2557 -2.6027 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2904 -2.5371 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6961 0.1369 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3262 0.1877 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7331 -2.1110 -1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5690 -2.0322 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2278 0.6452 -2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7392 -0.9071 -3.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2716 -1.4383 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0729 -2.5788 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7811 -2.5034 2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0860 -0.1596 -2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7574 2.1733 1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1174 2.9976 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6122 -2.4276 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7892 1.8561 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3211 2.0009 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0874 2.8158 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9273 -0.2172 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6107 -3.6317 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9771 -2.0878 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2064 -2.1641 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3787 5.3441 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 33 1 0 0 0 0
4 11 1 0 0 0 0
4 34 1 0 0 0 0
5 12 1 0 0 0 0
5 35 1 0 0 0 0
6 15 1 0 0 0 0
6 36 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 24 1 0 0 0 0
8 47 1 0 0 0 0
9 24 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
4.2 InChl
InChI=1S/C16H22O9/c1-23-9-4-2-8(3-5-12(18)19)10(6-9)24-16-15(22)14(21)13(20)11(7-17)25-16/h2,4,6,11,13-17,20-22H,3,5,7H2,1H3,(H,18,19)/t11-,13-,14+,15-,16-/m1/s1
4.3 InChlKey
LIVNOUBJFOXZOR-YMILTQATSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)CCC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
COC1=CC(=C(C=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
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
