3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-0.1840 0.9712 -0.2274 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2742 0.5171 0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4274 -0.7177 -0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9890 -2.1292 -0.5867 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 -1.4410 1.5323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8748 2.9072 -0.5127 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4233 2.0286 0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6612 -0.4586 1.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4784 1.1745 -2.2039 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1288 0.8366 2.9860 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 -3.3369 -0.9386 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1480 0.0971 -0.8048 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4695 -1.0290 0.1572 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4751 0.8429 -0.9392 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5743 -0.4343 1.0333 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1395 0.6246 -0.6340 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1071 1.6072 0.0294 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5566 1.2027 -0.2372 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7881 -0.2694 0.1056 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7478 -1.1380 -0.6101 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2663 0.4393 -2.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0348 0.3178 2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8734 -2.6125 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8087 -0.2492 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6415 -1.3997 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3366 1.9303 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1999 0.7191 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9199 1.6781 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8045 1.3784 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8075 -0.5649 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8431 -1.0349 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5268 -0.6233 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7090 0.6606 -3.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4008 1.1625 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4748 -0.3545 2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7181 -2.7856 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8526 -3.0096 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2741 -2.4565 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9087 -1.0906 2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9411 3.1266 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2308 2.9526 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7257 -0.3486 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9613 0.9746 -1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7615 1.2995 3.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0110 -2.9688 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 16 1 0 0 0 0
3 20 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 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 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 21 1 0 0 0 0
14 26 1 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
20 23 1 0 0 0 0
20 31 1 0 0 0 0
21 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. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChI
InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
4.3 InChIKey
JCQLYHFGKNRPGE-FCVZTGTOSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)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@@]([C@H]2O)(CO)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)
