3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
60 60 0 1 0 0 0 0 0999 V2000
-2.9545 -1.9438 -0.5144 I 0 0 0 0 0 0 0 0 0 0 0 0
2.8488 -0.9844 1.1155 I 0 0 0 0 0 0 0 0 0 0 0 0
-0.7347 3.7416 -0.3363 I 0 0 0 0 0 0 0 0 0 0 0 0
2.4637 -4.1565 0.2374 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7544 -4.4094 -2.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0795 -4.3738 1.8223 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4398 1.4649 -1.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1465 0.2013 1.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0614 2.5447 1.7042 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0673 1.4236 -1.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5013 2.5964 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3786 0.3833 -0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0808 -2.4811 0.4233 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7303 2.3426 -0.5068 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7400 1.5941 0.2592 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4464 -3.2958 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0999 -1.1006 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9542 -3.4921 -0.9194 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3385 -0.6039 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9590 -0.2244 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5182 0.7691 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7792 1.1486 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4593 1.6453 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3353 -4.3058 -2.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1570 -3.1524 1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8907 2.0680 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8370 1.2974 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8824 3.2103 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0647 2.0900 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1591 2.4637 -0.0311 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0971 0.9747 -0.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4884 -2.3071 2.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3741 3.3778 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4998 1.4937 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0420 -2.8168 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0404 -4.2727 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 -2.5426 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9311 -5.3214 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9756 -3.8286 -3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6727 4.0033 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9959 3.6692 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3243 2.7267 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0428 2.7146 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0186 1.9330 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7965 0.2863 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5357 1.9063 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4651 1.4467 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7664 -2.9591 3.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3778 -1.7158 3.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3352 -1.6483 2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3553 -3.5524 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2103 4.1538 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6070 3.8462 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8747 2.1031 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5143 2.0827 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9667 -4.9326 -3.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6618 0.8838 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2486 -0.1326 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2580 3.2033 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2620 0.7436 -0.7958 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 23 1 0 0 0 0
4 18 1 0 0 0 0
4 51 1 0 0 0 0
5 24 1 0 0 0 0
5 56 1 0 0 0 0
6 25 2 0 0 0 0
7 30 1 0 0 0 0
7 57 1 0 0 0 0
8 31 1 0 0 0 0
8 58 1 0 0 0 0
9 26 2 0 0 0 0
10 27 2 0 0 0 0
11 33 1 0 0 0 0
11 59 1 0 0 0 0
12 34 1 0 0 0 0
12 60 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 28 1 0 0 0 0
14 46 1 0 0 0 0
15 27 1 0 0 0 0
15 29 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 24 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 32 1 0 0 0 0
28 30 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
29 31 1 0 0 0 0
29 42 1 0 0 0 0
29 43 1 0 0 0 0
30 33 1 0 0 0 0
30 44 1 0 0 0 0
31 34 1 0 0 0 0
31 45 1 0 0 0 0
32 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-[acetyl(2,3-dihydroxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
4.2 InChI
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
4.3 InChIKey
NTHXOOBQLCIOLC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)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)
