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
1.6172 -0.2635 -0.7682 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0935 0.9691 0.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0931 -0.8139 -0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5260 -0.0206 2.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3672 1.0920 0.3461 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0357 2.7324 -0.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4862 1.3597 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9879 -1.1212 1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3695 3.2980 -0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4724 -2.8427 -1.3587 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6185 -3.3578 -0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2950 0.9052 0.0001 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1557 0.8116 1.2600 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4172 0.1218 0.7751 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9554 -0.6889 -0.4392 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8925 0.5988 -0.8126 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2343 1.3321 -0.8459 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1796 0.8286 0.2430 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2701 -0.6985 0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8746 -1.3366 0.1888 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6095 2.1327 -0.8552 C 1 0 0 0 0 0 0 0 0 0 0 0
2.9206 -2.1883 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9396 -2.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3331 1.7852 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 -0.4960 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5715 -0.4878 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4014 0.8639 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7120 1.1765 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8706 1.1918 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8479 -1.0161 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3417 -1.1401 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0198 2.2090 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6549 2.1405 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 -2.5662 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2200 -2.4324 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4107 -3.1032 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4905 -3.3307 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1249 -0.0798 2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1429 0.6113 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4321 3.0244 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7827 1.0620 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4657 -0.8766 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5946 4.0624 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4540 -3.7957 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6825 -4.3199 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 13 1 0 0 0 0
4 38 1 0 0 0 0
5 14 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 21 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
15 22 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
20 23 1 0 0 0 0
20 31 1 0 0 0 0
21 32 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
M ISO 1 21 13
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(hydroxy(113C)methyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1/i3+1
4.3 InChlKey
CZMRCDWAGMRECN-CFRQQPCVSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)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@]2([C@H]([C@@H]([C@H](O2)CO)O)O)[13CH2]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
