3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
-0.0806 0.3131 0.1537 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7956 0.1245 -0.5349 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7281 -3.5222 1.1091 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8346 -1.8263 0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6069 -1.8576 2.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7161 0.1558 0.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0597 0.1039 -1.8272 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0296 0.6511 -2.7075 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1660 2.3875 0.8631 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4821 -0.8433 -0.8732 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1876 2.6450 0.2901 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2548 2.3208 0.6348 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6700 -2.0956 1.0652 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4383 -1.6293 -0.1717 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2097 -1.6454 1.0170 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1883 -0.1500 -0.4366 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0995 -0.1591 0.6761 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7131 0.2495 -1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 1.4704 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 1.6643 0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1674 2.8130 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2676 -2.2211 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4328 1.3681 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7627 -2.0902 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7391 0.8045 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6680 4.1823 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0578 -2.1575 -1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5733 -3.5204 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2615 -0.2868 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8854 1.5161 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8540 -0.4530 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1466 0.9706 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1151 -0.9986 -0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3108 1.7161 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1561 -1.7431 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1572 -2.2362 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6447 -2.2479 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6419 0.5061 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5190 0.4400 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2839 -3.8674 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1003 -1.2873 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0937 -1.3291 2.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4240 0.3599 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5922 -1.3759 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2300 -2.1622 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4122 -2.9010 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1316 -2.2576 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9016 -1.2019 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7594 -2.9604 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0429 -3.5558 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6449 -3.6061 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2719 -4.3946 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3933 4.4704 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1494 4.9104 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1491 4.2522 1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8040 2.4966 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 -1.0456 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1887 -1.9725 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 40 1 0 0 0 0
4 14 1 0 0 0 0
4 41 1 0 0 0 0
5 15 1 0 0 0 0
5 42 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 18 1 0 0 0 0
7 43 1 0 0 0 0
8 18 2 0 0 0 0
9 19 2 0 0 0 0
10 24 1 0 0 0 0
10 29 1 0 0 0 0
11 21 1 0 0 0 0
11 23 2 0 0 0 0
12 34 3 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 26 1 0 0 0 0
22 24 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
31 57 1 0 0 0 0
32 34 1 0 0 0 0
33 58 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChI
InChI=1S/C22H24N2O9S/c1-9(2)8-31-13-5-4-11(6-12(13)7-23)19-24-10(3)18(34-19)21(30)33-22-16(27)14(25)15(26)17(32-22)20(28)29/h4-6,9,14-17,22,25-27H,8H2,1-3H3,(H,28,29)/t14-,15-,16+,17-,22-/m0/s1
4.3 InChIKey
ZRXRMGPMLDOOKN-FVMGUFKOSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O
4.5 Isomeric SMILES
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=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)
