3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
2.7618 0.2930 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7618 -0.2932 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2526 2.0202 -0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2527 -2.0207 0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 -0.2129 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5863 0.2125 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1409 0.5055 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1409 -0.5055 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8338 1.2426 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8340 -1.2427 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7403 0.1704 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7395 -0.1627 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7406 0.1640 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7415 -0.1714 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9552 -0.5149 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9542 0.5228 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9555 -0.5214 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9563 0.5143 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5627 -0.8608 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5626 0.8613 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4984 0.8177 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4984 -0.8180 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7603 1.8862 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7602 1.8813 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7597 -1.8808 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7610 -1.8869 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2747 0.4329 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2732 -0.4194 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2753 0.4215 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2770 -0.4348 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4279 -0.7798 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4261 0.7936 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4285 -0.7914 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4299 0.7785 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5085 -1.3948 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5083 1.3954 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 21 2 0 0 0 0
4 22 2 0 0 0 0
5 6 2 3 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
16 20 2 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
benzyl N-phenylmethoxycarbonyliminocarbamate
4.2 InChI
InChI=1S/C16H14N2O4/c19-15(21-11-13-7-3-1-4-8-13)17-18-16(20)22-12-14-9-5-2-6-10-14/h1-10H,11-12H2
4.3 InChIKey
IRJKSAIGIYODAN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)N=NC(=O)OCC2=CC=CC=C2
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)
