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
0.0000 -1.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4413 0.2429 0.8146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 0.2429 -0.8146 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0170 -2.2492 -1.7946 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0171 -2.2492 1.7947 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7169 -1.6584 -0.7736 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7169 -1.6584 0.7736 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9116 1.1115 0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9115 1.1116 -0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5021 2.7600 1.9175 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5021 2.7599 -1.9176 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1402 -0.5962 -0.2981 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1402 -0.5961 0.2981 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3119 -1.5314 -0.5965 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3118 -1.5314 0.5965 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6136 -0.7512 -0.7798 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6136 -0.7511 0.7798 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8210 0.2532 0.3540 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8210 0.2532 -0.3539 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5615 1.0954 0.5707 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5615 1.0953 -0.5707 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7031 2.0240 1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7030 2.0240 -1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9230 0.0175 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9230 0.0175 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4245 -2.2767 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4244 -2.2766 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6295 -0.2510 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6296 -0.2510 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0884 -0.2839 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0884 -0.2840 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3431 1.7131 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3431 1.7132 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8630 1.4605 2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5272 2.7314 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8631 1.4605 -2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5271 2.7313 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9165 -1.6046 -2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9166 -1.6046 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5276 -1.1314 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5276 -1.1315 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6804 1.5980 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6803 1.5980 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7763 2.1213 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7763 2.1213 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 14 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 19 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 14 1 0 0 0 0
12 24 1 0 0 0 0
13 15 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 17 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 19 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 31 1 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
21 23 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,6S)-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1
4.3 InChlKey
HDTRYLNUVZCQOY-NCFXGAEVSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)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]([C@H]([C@@H]([C@H](O2)CO)O)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
