3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
2.7173 -0.7033 0.2019 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3109 -1.4629 -0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8303 0.7895 0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8712 0.9951 -0.9832 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9027 1.4724 0.2904 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8305 1.4757 -0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7923 -3.1925 -0.9400 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5754 -1.0834 1.5711 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9892 -2.3448 0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0940 2.0568 -2.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0368 -0.6005 1.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9917 1.9721 1.8694 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6331 0.8618 -1.9845 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3814 -3.8776 -0.8109 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6930 0.0538 1.7853 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9801 3.5619 -0.7184 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4642 -0.8519 -0.4676 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4735 0.1799 0.0717 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9655 -2.2768 -0.2265 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9522 -0.1250 -0.3878 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4831 -2.4318 -0.6957 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1899 0.5695 -0.1152 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7656 -0.4052 -0.7183 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9894 0.2105 1.1388 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1161 -0.9684 -0.2729 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7401 1.8417 -0.7571 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6802 -0.2028 0.9222 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6580 1.3036 0.6552 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4980 0.2209 0.8571 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2795 1.7587 0.1575 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2557 1.7676 -0.9492 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0412 -3.8110 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3197 0.0208 2.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2781 3.2255 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5721 -0.6882 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5266 0.2215 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0533 -2.5175 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0462 0.0273 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5635 -2.2895 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2616 -0.2473 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5564 -0.8960 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7447 0.9174 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8320 -0.8992 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4929 2.6915 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1381 -0.4543 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4304 1.5587 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7668 -0.5807 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5244 1.6372 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6044 2.7569 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0461 -3.9757 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4670 -4.6063 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 1.4572 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7201 -2.9872 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0956 -0.9398 2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1342 0.8291 2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9753 3.3934 -1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5426 3.8815 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8011 -1.7205 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6182 -2.8043 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4611 2.8717 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5414 -0.3991 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2930 1.7818 2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4790 1.1757 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7184 -4.7604 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1969 -0.0722 2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0023 4.4969 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 20 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 29 1 0 0 0 0
5 31 1 0 0 0 0
6 18 1 0 0 0 0
6 52 1 0 0 0 0
7 19 1 0 0 0 0
7 53 1 0 0 0 0
8 24 1 0 0 0 0
8 58 1 0 0 0 0
9 25 1 0 0 0 0
9 59 1 0 0 0 0
10 26 1 0 0 0 0
10 60 1 0 0 0 0
11 27 1 0 0 0 0
11 61 1 0 0 0 0
12 28 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 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 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 38 1 0 0 0 0
21 32 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
22 40 1 0 0 0 0
23 25 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 27 1 0 0 0 0
25 43 1 0 0 0 0
26 31 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 33 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
32 50 1 0 0 0 0
32 51 1 0 0 0 0
33 54 1 0 0 0 0
33 55 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
(3R,4S,5R,6R)-4-[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
4.2 InChI
InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16?,17?,18?/m1/s1
4.3 InChIKey
DBTMGCOVALSLOR-VPNXCSTESA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
4.5 Isomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)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)
