3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
2.1862 -0.7519 0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8246 -0.3365 0.1638 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8530 2.3394 0.6651 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2861 2.7798 -0.7125 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4202 0.7275 -0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9067 -3.3989 0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2028 -1.2929 -1.0825 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4786 -0.0194 0.5084 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1203 1.3526 -0.0629 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5464 -1.0990 -0.0465 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6229 1.6321 0.0666 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7915 0.4517 -0.4356 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8085 -2.4568 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4652 -0.2355 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8218 0.2256 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8797 -0.5560 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2742 -0.2138 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6123 1.1106 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2200 -1.2231 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9324 1.4344 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5401 -0.8993 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8964 0.4295 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4198 0.0151 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4399 1.4387 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6721 -1.2087 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3692 1.8694 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 0.3411 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6400 -2.4268 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8281 -2.8046 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8848 -0.3766 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7976 2.1262 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5060 2.5896 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0047 -3.0773 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8949 1.1857 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7395 -1.5230 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9012 1.9271 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9579 -2.2631 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2115 2.4694 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2908 -1.6816 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9244 0.6819 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 30 1 0 0 0 0
3 9 1 0 0 0 0
3 31 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 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 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 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
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1
4.3 InChlKey
CJGRGYBLAHPYOM-HOLMNUNMSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/C(=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
