3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
-1.3038 0.7616 -0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1650 -1.2009 0.4575 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1839 -1.0331 -2.5271 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0323 -1.6841 0.8838 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6299 3.2064 -2.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2699 3.8280 0.7243 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2592 -0.8234 -0.8669 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5571 2.7118 1.5781 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0413 -4.1506 1.6210 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7881 -0.5052 -0.6344 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9156 -1.3955 -1.1772 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3562 1.8141 -0.3354 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8760 -2.0667 0.0249 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1733 -1.2944 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5236 2.4452 -1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2158 -1.2639 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6371 2.8091 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1370 -1.6204 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4074 -0.2555 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9700 -3.2303 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3347 -0.9074 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6052 0.4575 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5687 0.1315 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1783 -1.5886 1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1025 4.8549 1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0619 -0.3393 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6429 -2.4556 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6622 1.4509 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6468 -2.4495 -0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 3.1053 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 1.6863 -2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9676 -2.4280 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6810 0.0074 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3818 -0.0810 -2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0852 -1.1613 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7887 1.2643 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5016 0.6862 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4773 3.5921 -2.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8974 -1.9569 2.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4961 -0.5455 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9916 -2.2091 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8862 5.6018 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2060 4.4370 2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8716 5.3386 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 34 1 0 0 0 0
4 16 1 0 0 0 0
4 24 1 0 0 0 0
5 15 1 0 0 0 0
5 38 1 0 0 0 0
6 17 1 0 0 0 0
6 25 1 0 0 0 0
7 16 2 0 0 0 0
8 17 2 0 0 0 0
9 20 3 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
18 21 1 0 0 0 0
18 32 1 0 0 0 0
19 22 2 0 0 0 0
19 33 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl 3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-3-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)oxypropanoate
4.2 InChI
InChI=1S/C16H19NO8/c1-22-14(20)12(9-18)25-16(13(19)15(21)23-2)24-11(8-17)10-6-4-3-5-7-10/h3-7,11-13,16,18-19H,9H2,1-2H3/t11-,12?,13?,16?/m1/s1
4.3 InChIKey
BQIOAYLGMWMRRP-MPXNVAGNSA-N
4.4 Canonical SMILES
COC(=O)C(CO)OC(C(C(=O)OC)O)O[C@H](C#N)C1=CC=CC=C1
4.5 Isomeric SMILES
-
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)
