3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-6.6913 -3.2094 1.0564 I 0 0 0 0 0 0 0 0 0 0 0 0
-7.0380 2.6479 -0.1844 I 0 0 0 0 0 0 0 0 0 0 0 0
2.5221 3.2009 1.7887 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.4495 -3.0331 0.4308 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8814 1.5921 -0.3567 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6352 -2.5635 0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9765 -0.9185 -1.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5961 0.6795 0.0697 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2033 0.9170 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7994 -0.2402 -0.3299 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.3885 -0.1913 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5397 1.3839 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4135 1.8314 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5514 0.2360 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3947 -1.4310 0.0866 C 1 0 0 0 0 0 0 0 0 0 0 0
1.7850 2.0648 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9229 0.4696 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5570 0.9285 -0.4076 C 1 0 0 0 0 0 0 0 0 0 0 0
-5.7476 -1.4530 0.4257 C 1 0 0 0 0 0 0 0 0 0 0 0
-5.9099 0.9063 -0.0685 C 1 0 0 0 0 0 0 0 0 0 0 0
-6.5051 -0.2843 0.3483 C 1 0 0 0 0 0 0 0 0 0 0 0
4.7186 0.5057 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5096 -0.3614 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7717 0.2781 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3539 -1.4561 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6162 -0.8164 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4071 -1.6836 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 1.2120 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1772 2.3615 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1466 -0.4836 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4938 -0.0611 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0901 1.8538 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5605 -0.2987 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7083 -0.1988 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9387 0.9504 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1816 -2.1214 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4328 -0.9810 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2014 -3.2932 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
4 27 1 0 0 0 0
5 12 1 0 0 0 0
5 22 1 0 0 0 0
6 15 1 0 0 0 0
6 38 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
10 18 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
14 17 2 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
21 33 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 34 1 0 0 0 0
24 26 2 0 0 0 0
24 35 1 0 0 0 0
25 27 2 0 0 0 0
25 36 1 0 0 0 0
26 27 1 0 0 0 0
26 37 1 0 0 0 0
M ISO 6 10 13 15 13 18 13 19 13 20 13 21 13
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxamide
4.2 InChI
InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)/i7+1,8+1,11+1,14+1,16+1,18+1
4.3 InChIKey
NEMNPWINWMHUMR-QBPDDYRQSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1OC2=C(C=C(C=C2)NC(=O)C3=C(C(=CC(=C3)I)I)O)Cl)Cl
4.5 Isomeric SMILES
C1=CC(=CC=C1OC2=C(C=C(C=C2)NC(=O)[13C]3=[13C]([13C](=[13CH][13C](=[13CH]3)I)I)O)Cl)Cl
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)
