3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-4.3897 2.4799 -0.9652 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1833 0.3743 -0.7333 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2891 2.7808 0.8028 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4866 0.8598 -0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4917 -0.4411 1.9255 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7077 -2.7895 -0.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3884 -2.7458 0.8738 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2825 0.0255 -2.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4338 -1.6806 -0.8457 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0080 -0.1394 1.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2268 1.5339 0.0900 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8356 0.1741 -0.3140 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7389 1.4561 0.4911 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7909 -0.9072 0.7809 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8152 0.9152 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4074 -2.2268 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4607 0.3937 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7626 0.4106 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2135 -0.0435 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8655 -0.0043 -0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2013 -0.8518 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5019 0.7302 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4775 -0.8866 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7782 0.6955 1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7660 -0.1129 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8000 1.9489 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3181 -0.1879 -1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6232 0.8668 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7591 -1.1098 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1147 -0.0935 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8255 1.5792 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9890 3.3163 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5017 -0.4541 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3568 2.7159 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3341 -1.0760 2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0888 -3.6509 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7612 0.7471 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8021 -0.3560 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9800 -1.4576 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7712 1.3894 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9911 1.3063 2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0552 -2.1418 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0224 0.4568 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 32 1 0 0 0 0
2 12 1 0 0 0 0
2 33 1 0 0 0 0
3 13 1 0 0 0 0
3 34 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 14 1 0 0 0 0
5 35 1 0 0 0 0
6 16 1 0 0 0 0
6 36 1 0 0 0 0
7 16 2 0 0 0 0
8 17 2 0 0 0 0
9 23 1 0 0 0 0
9 42 1 0 0 0 0
10 25 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
17 18 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid
4.2 InChl
InChI=1S/C15H18O10/c16-8-3-1-7(5-9(8)17)2-4-11(19)25-6-10(18)12(20)13(21)14(22)15(23)24/h1-5,10,12-14,16-18,20-22H,6H2,(H,23,24)/b4-2+/t10-,12-,13+,14-/m1/s1
4.3 InChlKey
IZTWJFXKOMYWBU-XAVAJTHBSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=CC(=O)OCC(C(C(C(C(=O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1/C=C/C(=O)OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)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
