3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 72 0 1 0 0 0 0 0999 V2000
3.9734 1.3002 0.9429 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4082 -0.8448 0.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0811 -0.4046 -0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7449 0.9551 -1.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9455 2.5083 1.5337 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8761 -3.4427 0.9576 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 -4.4130 -1.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5249 -2.4456 -3.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4461 -1.1873 1.8964 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4992 3.6258 0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3744 -0.0197 -1.3010 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4693 1.6395 -2.4783 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6437 0.9588 -0.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9984 -1.1799 2.8061 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4787 -0.4459 1.8161 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9556 0.2768 0.7248 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0686 0.9484 -0.0797 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0575 2.3782 0.4281 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6223 2.5881 0.9193 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1153 -1.1794 0.5407 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8068 -2.6726 0.4199 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5672 -3.0836 -1.0316 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5500 -2.1520 -1.6936 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9159 -0.6791 -1.4656 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4200 -0.2292 2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8075 3.5066 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8342 0.2665 -1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4536 0.7449 -1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6121 0.3038 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7979 0.9088 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0236 0.5542 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9366 -0.1530 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2711 0.9258 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4315 0.5901 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0970 -0.4886 1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3444 -0.1171 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6444 1.6792 -1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6862 -1.5208 3.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0343 0.4458 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3594 3.1105 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5931 2.9695 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0372 -0.9597 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9068 -2.9083 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5086 -3.1114 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5520 -2.3737 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8463 -0.4313 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6365 -0.6942 2.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8173 0.5836 2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7182 3.0897 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2579 4.5023 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1224 1.3030 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6966 0.1442 -3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4603 1.4233 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8821 3.4250 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0087 -3.1576 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2115 -4.4225 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3984 -2.2292 -3.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7384 -1.4782 2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9998 4.2114 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4460 -0.5239 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9062 1.7168 -1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9552 -0.4038 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2817 1.4728 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2440 -0.1075 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6899 1.8904 -2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2395 1.0774 -2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1406 2.6469 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7981 -2.0728 4.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0916 -0.6294 3.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1830 -2.1938 2.5460 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 53 1 0 0 0 0
5 18 1 0 0 0 0
5 54 1 0 0 0 0
6 21 1 0 0 0 0
6 55 1 0 0 0 0
7 22 1 0 0 0 0
7 56 1 0 0 0 0
8 23 1 0 0 0 0
8 57 1 0 0 0 0
9 25 1 0 0 0 0
9 58 1 0 0 0 0
10 26 1 0 0 0 0
10 59 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 28 2 0 0 0 0
13 34 1 0 0 0 0
13 37 1 0 0 0 0
14 35 1 0 0 0 0
14 38 1 0 0 0 0
15 36 1 0 0 0 0
15 64 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 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 26 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
24 27 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 51 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
30 61 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 35 1 0 0 0 0
32 62 1 0 0 0 0
33 34 2 0 0 0 0
33 63 1 0 0 0 0
34 36 1 0 0 0 0
35 36 2 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 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-3,5-dimethoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)27)3-4-15(26)35-8-14-17(28)19(30)20(31)22(36-14)38-23(9-25)21(32)18(29)13(7-24)37-23/h3-6,13-14,17-22,24-25,27-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1
4.3 InChlKey
DJBWDHVUJCXYBH-IBVGEFGBSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)/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
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 西伯利亚远志 |
Siberian Milkwort |
Polygala sibirica |
| 远志 |
Thinleaf Milkwort Equivalent plant: Polygala sibir |
Polygala tenuifolia |
7. 相关靶点
8. 相关疾病
