3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
65 68 0 0 0 0 0 0 0999 V2000
-2.8950 -3.9416 -1.9721 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9487 -1.8150 0.3203 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4211 -0.8906 2.5285 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8243 -1.1391 2.2777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2142 1.5192 -2.1717 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2357 -3.5382 0.2858 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8473 -2.3356 0.3965 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7745 1.8525 0.1091 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2975 5.7046 -1.1661 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 5.6866 1.1704 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6285 -3.2111 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0969 -2.2717 1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9804 -3.4028 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5280 -4.1786 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 -3.4592 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1974 -2.8037 -0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4060 -2.6888 -1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2191 -1.5578 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8239 -2.0527 -1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3548 -1.7231 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 -0.8938 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6250 0.4830 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6226 -1.6578 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8706 1.0958 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6844 -1.2375 1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8681 -1.0449 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9923 0.3319 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4780 1.3185 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2831 0.9940 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3535 2.7092 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8961 3.1216 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9216 3.1404 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2353 -1.9923 1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5750 4.3963 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0070 3.9650 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0323 3.9839 1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4911 2.2575 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7331 5.2758 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6067 -2.8383 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3752 -1.2673 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6473 -2.3426 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1222 -4.2308 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8523 -3.1569 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5738 -5.0037 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6038 -4.6035 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 -3.1164 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7129 -3.0737 -2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4613 -1.9506 -2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5372 -2.7327 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9460 2.1683 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1087 1.6059 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1586 0.4020 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1904 -0.5623 3.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5126 2.8300 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5086 2.8252 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1391 -2.6016 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4119 -2.5161 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4147 -1.0299 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3897 4.2557 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4503 4.3007 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5029 2.6448 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6856 2.9184 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9520 5.4390 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1045 6.3199 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0644 6.2936 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 26 1 0 0 0 0
2 33 1 0 0 0 0
3 25 1 0 0 0 0
3 53 1 0 0 0 0
4 25 2 0 0 0 0
5 28 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 46 1 0 0 0 0
7 16 2 0 0 0 0
7 20 1 0 0 0 0
8 28 1 0 0 0 0
8 30 1 0 0 0 0
8 51 1 0 0 0 0
9 38 1 0 0 0 0
9 63 1 0 0 0 0
9 64 1 0 0 0 0
10 38 2 0 0 0 0
10 65 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 48 1 0 0 0 0
20 25 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 28 1 0 0 0 0
23 26 2 0 0 0 0
23 49 1 0 0 0 0
24 27 2 0 0 0 0
24 50 1 0 0 0 0
26 27 1 0 0 0 0
27 29 1 0 0 0 0
29 37 2 0 0 0 0
29 52 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 35 1 0 0 0 0
31 54 1 0 0 0 0
32 36 2 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
34 38 1 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid
4.2 InChI
InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37)
4.3 InChIKey
TUWMKPVJGGWGNL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1C=C)C(=O)NC2=CC=C(C=C2)C(=N)N)C3=C(N=C(C=C3)C(=O)NCC4CC4)C(=O)O
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)
