3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 74 0 1 0 0 0 0 0999 V2000
-2.2668 2.4496 -0.6519 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5546 0.4120 0.3215 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7388 0.1027 -2.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3375 2.2673 0.8518 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2473 4.5488 1.8449 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8883 -2.0197 0.7496 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3216 -3.8394 -0.8658 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8544 -2.5117 -2.1902 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0982 0.9712 2.5629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 4.1539 -2.8097 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0272 1.4321 -3.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6393 0.7575 2.5743 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0737 -1.8952 0.0109 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9912 -4.0157 1.4139 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3884 -0.7035 -0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0154 1.7366 0.5680 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9767 2.5706 1.3179 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3152 3.9956 0.9212 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9972 3.8509 -0.4424 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2861 -0.2029 -0.7375 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4181 -1.7163 -0.5589 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0892 -2.4306 -0.7974 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4674 -1.9821 -2.1214 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4345 -0.4515 -2.2287 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3405 1.6061 1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1386 4.3408 -1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0355 0.0166 -3.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0349 1.3404 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2462 -2.0780 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2402 -4.5073 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3619 1.1596 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5931 -2.4041 2.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 -5.9654 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2349 0.2935 1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5856 0.0337 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8930 0.3629 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5564 -0.5429 1.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1710 0.1155 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8343 -0.7905 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1416 -0.4613 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0330 2.4418 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4411 4.6544 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 4.3615 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3110 0.1730 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -2.1071 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3840 -2.2101 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0361 -2.4125 -2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2462 -0.0244 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1053 1.0325 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7914 2.5846 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2092 3.7661 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9014 5.4034 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6447 -0.3326 -4.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0488 -0.3348 -3.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4647 5.4455 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3787 -2.1048 -1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9494 0.9202 3.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2811 4.4685 -3.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3259 1.7086 -4.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5770 1.7633 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1388 -1.6733 2.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2488 -3.4129 2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6786 -2.3619 2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5112 -6.1016 -0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 -6.4968 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7568 -6.3771 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9715 -0.2677 2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1639 0.7937 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3348 -0.8051 2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4037 0.3695 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5817 -1.2401 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9298 -1.1046 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 17 1 0 0 0 0
4 28 1 0 0 0 0
5 18 1 0 0 0 0
5 55 1 0 0 0 0
6 21 1 0 0 0 0
6 29 1 0 0 0 0
7 22 1 0 0 0 0
7 30 1 0 0 0 0
8 23 1 0 0 0 0
8 56 1 0 0 0 0
9 25 1 0 0 0 0
9 57 1 0 0 0 0
10 26 1 0 0 0 0
10 58 1 0 0 0 0
11 27 1 0 0 0 0
11 59 1 0 0 0 0
12 28 2 0 0 0 0
13 29 2 0 0 0 0
14 30 2 0 0 0 0
15 40 1 0 0 0 0
15 72 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 26 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
30 33 1 0 0 0 0
31 34 2 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
34 67 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 68 1 0 0 0 0
37 39 2 0 0 0 0
37 69 1 0 0 0 0
38 40 2 0 0 0 0
38 70 1 0 0 0 0
39 40 1 0 0 0 0
39 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C25H32O15/c1-12(29)35-21-19(33)16(9-26)37-24(22(21)36-13(2)30)40-25(11-28)23(20(34)17(10-27)39-25)38-18(32)8-5-14-3-6-15(31)7-4-14/h3-8,16-17,19-24,26-28,31,33-34H,9-11H2,1-2H3/b8-5+/t16-,17-,19-,20-,21+,22-,23+,24-,25+/m1/s1
4.3 InChlKey
FZMDIDGEIHZDQW-ZVTFAFPYSA-N
4.4 Canonical SMILES
CC(=O)OC1C(C(OC(C1OC(=O)C)OC2(C(C(C(O2)CO)O)OC(=O)C=CC3=CC=C(C=C3)O)CO)CO)O
4.5 lsomeric SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)C)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)/C=C/C3=CC=C(C=C3)O)CO)CO)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
