3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
-2.7234 -0.8806 0.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9345 -1.2801 -0.5786 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8434 1.6661 -2.1265 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8198 2.7555 0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6725 -0.9061 -2.7498 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1016 -0.0699 3.4563 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4776 -2.5915 -1.1065 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5424 0.1226 1.3511 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9914 -1.2944 0.9416 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3956 1.6018 -1.2179 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9001 2.2986 -0.3147 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9232 0.9803 -1.2742 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2091 1.3929 0.1712 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1076 -0.5258 -1.4493 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4465 0.5042 1.1631 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3469 -1.3159 -0.3832 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8372 0.7941 2.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2537 -1.9788 0.1696 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2517 -2.0237 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 -0.5554 0.1324 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3673 -0.5263 -0.0869 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9635 0.8956 -0.1072 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4803 0.9369 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9202 1.2948 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2894 1.3326 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1758 -0.7673 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3656 0.6717 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6522 -2.3659 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6096 1.8244 2.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9019 0.6062 2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 -2.5872 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3666 0.0054 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4617 -1.6242 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5942 -3.0646 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5923 -1.0172 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7442 1.3931 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1680 3.0689 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 -0.3748 -3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7086 1.4489 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9942 0.4420 0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7895 0.4695 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0021 -2.0678 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3104 -0.9837 3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8650 -0.4252 2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8950 -0.8083 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4830 1.8376 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4330 2.7284 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 36 1 0 0 0 0
4 13 1 0 0 0 0
4 37 1 0 0 0 0
5 14 1 0 0 0 0
5 38 1 0 0 0 0
6 17 1 0 0 0 0
6 43 1 0 0 0 0
7 18 1 0 0 0 0
7 42 1 0 0 0 0
8 20 1 0 0 0 0
8 44 1 0 0 0 0
9 21 1 0 0 0 0
9 45 1 0 0 0 0
10 22 1 0 0 0 0
10 46 1 0 0 0 0
11 23 1 0 0 0 0
11 47 1 0 0 0 0
12 13 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 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R,5R)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
4.2 InChl
InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1
4.3 InChlKey
SERLAGPUMNYUCK-BLEZHGCXSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OCC(C(C(C(CO)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)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
