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
0.0880 0.0533 -0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0568 -0.3284 -1.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4603 -1.2201 0.6574 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3712 1.7829 -1.9762 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5452 2.4829 -0.8033 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9003 2.3189 1.9365 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9674 1.8390 -0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7677 -0.4601 2.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 -2.6388 -0.1583 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0255 -2.8798 -1.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7275 -1.1599 2.1931 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0302 -0.4663 -1.1472 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0452 0.6181 -1.5078 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0362 0.6334 -0.8564 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5952 1.7732 -0.0062 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2708 1.2362 1.2566 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9030 0.9867 -0.2946 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2972 0.1572 0.9063 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6535 -0.9128 0.0156 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4916 -0.2763 0.3496 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7463 -1.6528 -0.5029 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6819 -1.9322 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2217 0.0458 1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4953 -0.8161 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6836 0.2662 -2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7725 1.0478 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8012 2.4783 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5201 0.8268 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2984 1.5478 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1583 0.6191 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8852 -1.4568 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2071 -0.7622 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4493 -2.1194 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4574 -1.4480 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1500 -2.4645 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5458 0.4877 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0595 0.7293 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0486 2.4528 -2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7991 3.2822 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6706 2.5992 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5106 1.3508 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5722 -0.9592 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0022 -2.1792 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6983 -3.5141 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9738 -1.7580 2.3346 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
(3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3S,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-VXSGSMIHSA-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[C@H]2[C@H]([C@@H]([C@H](OC2O)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
