3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-0.0229 -0.8150 -0.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3923 0.7383 0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3886 -0.7489 0.6753 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7998 1.9588 -1.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1004 -2.7017 -0.7891 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7194 -1.4747 -0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9522 1.1954 -0.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6986 2.1805 -1.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1972 0.6998 0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7280 -3.3492 1.2737 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4497 2.8796 1.9670 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1602 -0.2387 -0.1307 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7265 0.8718 -1.0158 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1533 -0.6504 0.0241 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2088 -1.3265 0.1134 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3201 -1.2924 -0.7297 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6427 -1.0193 -0.0138 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8055 0.4704 0.2897 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0818 1.3546 -0.4988 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5673 0.9868 1.0309 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0156 0.1803 -0.2057 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7064 -2.3865 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6314 2.4872 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8997 0.2071 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8089 0.5401 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9984 -1.1605 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4783 -1.8288 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3638 -0.9369 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6852 -1.5921 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7178 0.6405 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4478 0.4668 1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9417 1.9739 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3179 -0.3225 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4720 -1.9544 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8203 -2.9015 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6820 3.0637 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4927 2.7455 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0455 1.6245 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2402 -2.8440 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5671 -2.4175 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0990 1.1850 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5603 2.4617 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9095 0.0597 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5127 -2.8843 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6947 2.6344 1.4049 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 20 1 0 0 0 0
3 15 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 16 1 0 0 0 0
5 39 1 0 0 0 0
6 17 1 0 0 0 0
6 40 1 0 0 0 0
7 18 1 0 0 0 0
7 41 1 0 0 0 0
8 19 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 15 1 0 0 0 0
12 24 1 0 0 0 0
13 19 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 22 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 18 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 32 1 0 0 0 0
20 23 1 0 0 0 0
20 31 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. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
4.2 InChI
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
4.3 InChIKey
GUBGYTABKSRVRQ-DCSYEGIMSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
4.5 Isomeric SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)