3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
0.9036 -1.9632 0.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5022 -5.5992 -0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3555 -5.2555 0.2777 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2496 -2.7898 -1.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7049 -0.5476 -0.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8425 -2.0824 0.1697 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8149 0.5329 -1.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5731 -2.6430 1.5940 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9174 5.1658 0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0864 3.0037 -0.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6813 5.2535 0.7509 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1322 -4.3703 0.3199 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5044 -4.2953 -0.3500 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2471 -3.2028 -0.1228 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1154 -2.9016 -0.2051 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1140 -1.8125 -0.5897 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0847 -3.1902 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9415 0.5425 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0744 -1.9253 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6671 1.7896 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0447 1.8046 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9414 2.8954 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7102 -0.7274 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6229 4.0673 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7264 2.9763 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0154 4.1077 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9309 -0.3551 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6617 0.8202 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3013 1.3699 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6949 1.3529 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9929 2.4827 -1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3865 2.4657 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0354 3.0304 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2584 -4.3673 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4419 -4.5812 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0340 -3.2554 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4775 -2.7499 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9045 -1.8443 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9110 -3.0804 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6403 -4.1162 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3794 -5.6078 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9336 -6.1263 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9488 -2.9223 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6152 0.9382 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8569 2.8613 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1347 -0.1826 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4472 -0.9288 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9683 4.9532 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3895 3.8905 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 0.9644 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9793 0.9252 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0274 5.9282 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7233 2.9200 -2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1983 2.8925 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5747 3.8961 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 41 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 15 1 0 0 0 0
4 43 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 18 2 0 0 0 0
8 19 2 0 0 0 0
9 24 1 0 0 0 0
9 48 1 0 0 0 0
10 25 1 0 0 0 0
10 49 1 0 0 0 0
11 26 1 0 0 0 0
11 52 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 27 2 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 50 1 0 0 0 0
30 32 2 0 0 0 0
30 51 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 33 1 0 0 0 0
32 54 1 0 0 0 0
33 55 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-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C22H22O11/c23-13-8-12(9-14(24)17(13)26)21(30)33-22-20(29)19(28)18(27)15(32-22)10-31-16(25)7-6-11-4-2-1-3-5-11/h1-9,15,18-20,22-24,26-29H,10H2/b7-6+/t15-,18-,19+,20-,22+/m1/s1
4.3 InChlKey
REBRERQNUHGTMS-PCGJYRBUSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)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
