3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
-1.2870 1.4718 0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0879 1.0442 -1.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6549 -0.5815 0.6258 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5429 3.3476 -2.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8209 4.9833 0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4305 0.0199 0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2384 -3.0765 -1.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8704 -2.0407 1.9867 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4872 1.1712 -1.6844 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5728 1.7469 3.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3428 -2.0847 0.4633 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7300 -3.7069 -0.7840 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4482 1.9073 0.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8952 0.6384 0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7476 1.5316 -0.9225 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7239 3.0172 -1.2670 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2151 3.6296 0.0274 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5045 2.7576 1.0565 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1555 -0.3451 -0.6886 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6138 -0.7955 -0.7963 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7726 -2.2635 -0.3943 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0643 -2.5731 0.9310 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6594 -1.9547 1.0360 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8428 0.7002 -1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3060 2.5764 2.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5811 -2.7526 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7369 -2.6728 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9288 -1.8385 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1194 -2.2043 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3729 -1.4542 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3147 -0.1175 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5848 -2.1005 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5012 0.5926 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7714 -1.3904 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7296 -0.0439 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4151 2.8613 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7100 3.3783 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3079 3.5777 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5129 3.1562 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6130 -0.9297 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9655 -0.6419 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8411 -2.4944 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0072 -3.6567 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3699 -1.9175 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1510 0.7575 -2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7823 -0.3485 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2664 2.0874 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4905 3.5346 2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5141 -3.7603 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7951 -2.8423 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5670 4.3175 -2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0886 5.2847 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2747 0.9460 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3652 -4.0051 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4602 -2.3008 2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0449 0.6327 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4170 0.9002 2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7792 -0.9571 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2089 -3.1141 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3779 0.4172 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6339 -3.1494 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7251 -1.8921 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6830 1.5435 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4145 3.8623 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2967 2.7613 -0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5037 2.7396 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 16 1 0 0 0 0
4 51 1 0 0 0 0
5 17 1 0 0 0 0
5 52 1 0 0 0 0
6 20 1 0 0 0 0
6 53 1 0 0 0 0
7 21 1 0 0 0 0
7 54 1 0 0 0 0
8 22 1 0 0 0 0
8 55 1 0 0 0 0
9 24 1 0 0 0 0
9 56 1 0 0 0 0
10 25 1 0 0 0 0
10 57 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 27 2 0 0 0 0
13 33 1 0 0 0 0
13 36 1 0 0 0 0
14 35 1 0 0 0 0
14 63 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 25 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 26 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
29 59 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 60 1 0 0 0 0
32 34 2 0 0 0 0
32 61 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 62 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C22H30O14/c1-32-12-6-10(2-4-11(12)25)3-5-15(26)33-8-14-16(27)18(29)19(30)21(34-14)36-22(9-24)20(31)17(28)13(7-23)35-22/h2-6,13-14,16-21,23-25,27-31H,7-9H2,1H3/b5-3+/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1
4.3 InChlKey
XMBZZLUIFFOAHR-YQTDNFGYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)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
