3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-0.1247 -0.3784 -0.3919 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6785 0.3057 1.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1300 1.2964 -0.2652 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5026 -2.1944 1.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3847 -2.8811 -0.5439 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1414 -2.1228 -0.9927 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4759 0.7282 -1.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2965 -2.1309 0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3002 0.5107 0.0765 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6821 3.2878 -1.4875 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0640 2.9850 1.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1607 -0.0593 0.1344 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0246 -1.3204 0.1584 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0183 -0.7970 0.6380 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8068 1.0253 -0.7310 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0402 -1.8240 0.1475 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0825 -1.1885 -0.7706 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6762 0.0647 -0.1243 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4812 -0.9874 0.4819 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5730 1.0012 0.3868 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9923 0.1670 -0.3801 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0229 2.3327 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1405 2.1795 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0660 0.3323 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9469 -1.8581 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 -1.2861 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8637 0.7066 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5564 -2.2685 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6501 -0.9634 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3347 -0.2255 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0009 1.4057 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5753 -0.7572 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0893 -0.1220 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9730 2.7322 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0086 2.2108 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6917 1.8422 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8036 2.7936 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0726 -2.9820 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8788 -2.4879 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7219 -1.7531 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2455 0.1644 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2143 -1.8873 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3143 0.4499 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5859 3.3916 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4758 2.4236 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
4 38 1 0 0 0 0
5 16 1 0 0 0 0
5 39 1 0 0 0 0
6 17 1 0 0 0 0
6 40 1 0 0 0 0
7 18 1 0 0 0 0
7 41 1 0 0 0 0
8 19 1 0 0 0 0
8 42 1 0 0 0 0
9 21 1 0 0 0 0
9 43 1 0 0 0 0
10 22 1 0 0 0 0
10 44 1 0 0 0 0
11 23 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 22 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 23 1 0 0 0 0
20 31 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1
4.3 InChlKey
GUBGYTABKSRVRQ-QUYVBRFLSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 人参 |
Ginseng |
Radix Ginseng |
7. 相关靶点
8. 相关疾病
