3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
1.3584 0.9104 0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6494 -1.1103 0.7903 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2736 -0.3782 -0.6358 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9288 1.2980 -0.1455 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8495 -0.3940 -2.3078 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6136 0.0426 0.7864 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4925 -2.2632 1.5661 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 2.2220 1.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2023 3.9443 -0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1754 -3.3376 -0.7711 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4704 -0.5958 -0.5492 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5861 0.9152 -0.3997 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7391 1.0737 0.8412 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0495 -0.9456 -1.0079 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0087 -0.3919 -0.0152 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2530 -0.0683 1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3144 -0.5894 0.3260 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5269 0.2445 -0.1233 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5393 -2.0946 0.5223 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2908 1.7588 -0.2229 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5372 2.5595 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0739 -2.8002 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2378 -1.0136 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2168 1.4672 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8519 2.0417 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9220 -2.0310 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9941 -1.0693 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1478 0.2231 2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5092 -0.4639 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0123 -0.1858 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8609 -0.1047 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9258 2.2486 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9297 -0.5798 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6149 -2.6047 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4827 1.9797 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3291 2.4435 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9309 2.2709 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2850 0.1994 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3928 -2.8136 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5335 -3.2123 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 2.1292 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5216 4.0660 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 18 1 0 0 0 0
6 38 1 0 0 0 0
7 19 1 0 0 0 0
7 40 1 0 0 0 0
8 20 1 0 0 0 0
8 41 1 0 0 0 0
9 21 1 0 0 0 0
9 42 1 0 0 0 0
10 22 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
13 16 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 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R)-3-[[(1S,3S,4S,5R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2,4,5,6-tetrahydroxyhexanal
4.2 InChl
InChI=1S/C12H20O10/c13-1-4(15)7(17)10(5(16)2-14)22-12-9(19)11-8(18)6(21-12)3-20-11/h2,4-13,15-19H,1,3H2/t4-,5+,6+,7+,8?,9+,10-,11-,12+/m1/s1
4.3 InChlKey
ILLZAAKBNPACJI-UOFVWDQCSA-N
4.4 Canonical SMILES
C1C2C(C(O1)C(C(O2)OC(C(C=O)O)C(C(CO)O)O)O)O
4.5 lsomeric SMILES
C1[C@H]2C([C@@H](O1)[C@@H]([C@@H](O2)O[C@H]([C@H](C=O)O)[C@H]([C@@H](CO)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
