3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
3.5657 0.3083 -2.6174 I 0 0 0 0 0 0 0 0 0 0 0 0
-0.9849 1.3595 -1.5839 I 0 0 0 0 0 0 0 0 0 0 0 0
1.7423 -1.5392 2.9286 I 0 0 0 0 0 0 0 0 0 0 0 0
-4.0109 -3.1244 1.2854 I 0 0 0 0 0 0 0 0 0 0 0 0
3.2987 4.1536 2.1429 I 0 0 0 0 0 0 0 0 0 0 0 0
-6.3693 2.3411 1.1660 I 0 0 0 0 0 0 0 0 0 0 0 0
3.9805 -2.9181 1.0586 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8090 -3.1819 -1.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7798 3.7344 -1.5186 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0027 3.7243 0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9843 3.3715 -1.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0685 3.4021 -1.5822 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5181 -1.6253 -0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6873 -1.5731 -0.4150 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4257 -4.6891 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1363 -3.8585 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6526 -3.9843 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4570 -3.4437 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1376 -2.7976 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7943 -2.7305 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7027 -0.3193 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7247 -0.6719 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1536 0.7057 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6555 0.6650 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4302 -0.0592 1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8206 -1.1285 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3322 1.9910 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6822 1.5456 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6087 1.2262 2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8475 -0.2480 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0598 2.2512 1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7782 1.0890 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8043 3.0741 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6204 2.9500 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2272 -5.5888 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6681 -5.0346 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2975 -2.9786 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6112 -4.4601 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4674 -3.6787 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4837 -4.6995 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2222 -2.7764 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6138 -4.3294 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1881 -1.6387 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7608 -1.1495 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3951 1.4292 3.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7027 -0.6045 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1000 4.4592 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 4.6651 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
3 25 1 0 0 0 0
4 26 1 0 0 0 0
5 31 1 0 0 0 0
6 32 1 0 0 0 0
7 19 2 0 0 0 0
8 20 2 0 0 0 0
9 33 1 0 0 0 0
9 47 1 0 0 0 0
10 34 1 0 0 0 0
10 48 1 0 0 0 0
11 33 2 0 0 0 0
12 34 2 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 43 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
21 23 1 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
22 26 2 0 0 0 0
23 27 2 0 0 0 0
24 28 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
27 33 1 0 0 0 0
28 32 1 0 0 0 0
28 34 1 0 0 0 0
29 31 2 0 0 0 0
29 45 1 0 0 0 0
30 32 2 0 0 0 0
30 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid
4.2 InChI
InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
4.3 InChIKey
FFINMCNLQNTKLU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I
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)
