3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
1.7313 0.6587 -2.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3553 -0.9438 2.4221 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2024 0.3744 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8423 0.7057 -0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2494 -0.3688 0.0005 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4791 0.4877 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6659 -0.1784 1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7412 -0.0963 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0130 0.3088 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8151 -0.4903 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6249 -0.1672 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6261 -1.1146 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2279 1.1726 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9977 -0.8641 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5995 1.4231 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0859 -0.3359 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4844 0.4047 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1307 -2.4818 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3017 2.2802 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6197 -1.7438 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9509 0.6726 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7903 -2.4806 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9494 1.5570 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4252 1.2201 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0366 -1.4090 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6998 1.5530 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7789 0.1206 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1482 -0.9091 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7900 0.7862 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6922 -1.6549 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9784 2.4120 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9575 -3.1551 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6110 -2.9332 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4716 -2.4523 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4983 3.1354 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 2.1609 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5526 2.5992 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9256 -2.3128 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5666 -1.7068 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1076 1.0098 -2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4029 0.4454 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1551 1.7205 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4409 0.0636 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4905 -1.9554 -1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1754 -3.4898 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8363 -2.5655 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6745 1.9735 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7280 2.2964 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7113 0.7895 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6583 0.4709 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0319 2.1114 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 40 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 23 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
10 11 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 17 2 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
4.2 InChI
InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3/b21-16+
4.3 InChIKey
DQFPEYARZIQXRM-LTGZKZEYSA-N
4.4 Canonical SMILES
CCC(=NOCC)C1=C(CC(CC1=O)C2=C(C=C(C=C2C)C)C)O
4.5 Isomeric SMILES
CC/C(=N\OCC)/C1=C(CC(CC1=O)C2=C(C=C(C=C2C)C)C)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)
