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
0.1509 1.2394 0.3698 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 -0.6854 0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5618 -1.2304 0.1503 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8682 2.6167 -1.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4802 2.8135 0.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9167 1.3418 0.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5286 1.8324 -0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0065 -1.2230 -0.5236 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4205 -0.3742 2.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3173 -3.2559 -0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0429 -2.3016 0.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0026 0.6065 -0.1729 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1571 1.6058 -0.2114 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3482 0.7167 -0.2049 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5326 1.4411 0.4349 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8629 0.8368 -0.0149 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4577 0.9098 -0.6176 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8508 -0.6865 0.1148 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5956 -1.2767 -0.5321 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6939 -0.3559 0.2176 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3587 -0.6372 0.6431 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5027 -2.7834 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9005 -1.1504 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8158 0.3087 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2620 2.1171 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3239 0.9091 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4551 1.4180 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0977 1.1421 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4108 0.6642 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9040 -0.9623 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5846 -1.0898 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8718 -0.0955 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6033 -1.4096 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4498 -3.0319 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3531 -3.3097 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7518 -1.4852 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8230 -0.5663 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6272 3.2243 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5494 2.8555 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7442 0.9294 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3169 1.4633 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9643 -0.9896 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2008 -1.2021 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5659 -2.8062 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8115 -2.7950 0.2030 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 19 1 0 0 0 0
3 20 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 15 1 0 0 0 0
5 39 1 0 0 0 0
6 16 1 0 0 0 0
6 40 1 0 0 0 0
7 17 1 0 0 0 0
7 41 1 0 0 0 0
8 18 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
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 22 1 0 0 0 0
19 31 1 0 0 0 0
20 23 1 0 0 0 0
20 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
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
4.2 InChl
InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1
4.3 InChlKey
HIWPGCMGAMJNRG-NCFXGAEVSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)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
