3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
1.1065 -0.5620 -0.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0263 1.4280 0.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3584 0.6426 1.8671 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6185 -1.5471 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4236 2.6273 0.8681 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0640 -2.8034 -1.9239 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1490 -1.8828 1.4953 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9001 3.3509 -1.9572 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5687 0.5113 0.6840 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3766 -0.9799 0.4069 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2264 1.2138 0.8875 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3343 -1.1980 -0.6925 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2365 0.8533 -0.2203 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0397 -2.6795 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0055 1.1300 -0.8682 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1156 0.3237 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3402 -0.9736 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8860 0.8970 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5069 2.3709 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3643 -1.7187 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9101 0.1520 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1493 -1.1558 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1370 0.9910 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0735 -1.4862 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8125 0.9649 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6761 -0.7794 -1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5628 1.2793 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6358 -3.1419 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9327 -3.2301 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1969 0.1752 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8919 -1.1090 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7922 2.8687 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5755 0.5490 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2820 -2.3000 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7441 -1.4212 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7077 1.9118 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5418 -2.7358 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5173 0.5954 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1722 -2.7636 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 30 1 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
5 11 1 0 0 0 0
5 32 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 22 1 0 0 0 0
7 39 1 0 0 0 0
8 19 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 21 2 0 0 0 0
18 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
4.2 InChI
InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1
4.3 InChIKey
NVLTYOJHPBMILU-YOVYLDAJSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)O
4.5 Isomeric SMILES
C1=CC(=CC=C1[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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)
