3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
-1.0217 0.4364 0.0891 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4302 0.0407 1.2472 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6919 -1.0986 -0.4569 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8861 -0.5269 -0.4855 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9991 -0.0208 0.6895 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8817 -2.4627 -0.0898 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9476 -3.2132 0.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9754 1.5356 -1.6129 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3841 1.8078 2.2805 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1158 0.9672 1.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3147 0.4874 -1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7904 2.0606 -2.3061 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6033 2.9832 1.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5285 1.5363 -0.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8012 -2.3585 2.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9654 -1.3380 -3.1108 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2934 -0.1999 0.4220 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8803 -1.6667 0.5457 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4710 -1.9193 -0.1229 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1515 0.7240 0.8519 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5088 -0.8848 0.3123 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7138 -0.1698 -0.1047 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5501 0.4721 0.4746 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0765 0.6711 -1.3288 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9358 -0.9335 0.4109 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7183 0.7102 1.4313 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0044 1.0311 0.6696 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2459 0.0260 -0.4567 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3291 1.5096 -1.0729 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9877 -0.1449 -1.3112 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4979 2.1924 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4530 0.6623 -0.4765 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6275 -1.6879 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1668 -1.2287 -2.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5111 0.0032 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8640 -1.9770 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3651 -1.9206 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0819 0.5894 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7573 -1.0161 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3830 0.5144 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2791 1.4052 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2018 0.0346 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2856 -1.6616 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8642 -0.1600 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9840 2.0561 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5529 -0.9374 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0965 2.3562 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7294 0.7912 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6783 2.3936 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3741 2.4935 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8368 -0.0590 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3328 -0.9971 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8387 -2.4313 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9222 -2.2073 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0534 -3.2314 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3598 -2.2007 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9833 -0.9882 -3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8366 2.1128 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2439 2.5905 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1501 0.0711 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0466 1.3355 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0011 1.3241 -2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3638 3.9123 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3403 1.0014 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5835 -2.8283 2.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0994 -2.0366 -3.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 23 1 0 0 0 0
4 30 1 0 0 0 0
5 25 1 0 0 0 0
5 32 1 0 0 0 0
6 18 1 0 0 0 0
6 54 1 0 0 0 0
7 19 1 0 0 0 0
7 55 1 0 0 0 0
8 24 1 0 0 0 0
8 58 1 0 0 0 0
9 26 1 0 0 0 0
9 59 1 0 0 0 0
10 27 1 0 0 0 0
10 60 1 0 0 0 0
11 28 1 0 0 0 0
11 61 1 0 0 0 0
12 29 1 0 0 0 0
12 62 1 0 0 0 0
13 31 1 0 0 0 0
13 63 1 0 0 0 0
14 32 1 0 0 0 0
14 64 1 0 0 0 0
15 33 1 0 0 0 0
15 65 1 0 0 0 0
16 34 1 0 0 0 0
16 66 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 31 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 29 1 0 0 0 0
24 42 1 0 0 0 0
25 33 1 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 45 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
29 32 1 0 0 0 0
29 47 1 0 0 0 0
30 34 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChI
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1
4.3 InChIKey
FYGDTMLNYKFZSV-CSHPIKHBSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)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[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)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)
