3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
1.7474 -2.2749 -0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6139 3.5756 -0.6334 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5684 3.7472 -0.7602 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1290 0.1339 1.8228 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2627 1.0910 1.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5502 0.5899 0.5479 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1984 0.7795 0.4095 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1089 -1.1767 0.6285 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 -0.7583 1.0159 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4502 -1.2638 1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6067 1.4258 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9713 -1.7392 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2538 1.5011 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7663 2.7760 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2933 2.8591 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7657 -0.3386 3.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7100 -2.1651 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0776 0.7982 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6874 -3.1055 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8697 -3.0738 -1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2196 0.4738 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4640 0.4968 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1617 1.1452 -1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 -3.8378 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5571 0.8438 -1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4061 1.1680 -2.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6797 0.1619 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3841 -2.2394 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3042 -1.5940 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4033 -0.7292 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3552 -1.3696 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2166 -2.2629 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5336 0.8208 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1268 0.6374 2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5482 -0.7810 3.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8816 -0.1835 3.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7200 -1.8806 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2677 -0.0068 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0999 -3.6340 -2.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2820 1.3765 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2422 -4.5053 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4142 -3.1417 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4520 -4.4439 -2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5209 0.8634 -1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4782 1.4320 -3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0051 -0.0763 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4923 -1.9021 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0610 -2.7010 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0849 -2.9900 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7854 -0.7427 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0220 -2.3294 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0051 -2.0439 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 21 1 0 0 0 0
4 46 1 0 0 0 0
5 27 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 38 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 17 2 0 0 0 0
13 15 1 0 0 0 0
14 15 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 23 2 0 0 0 0
19 20 2 0 0 0 0
19 24 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
22 25 1 0 0 0 0
22 27 1 0 0 0 0
23 26 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
4.2 InChI
InChI=1S/C21H23N3O5/c1-5-13(15-10-9-11(2)29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4/h6-10,13,22-23,25H,5H2,1-4H3/t13-/m1/s1
4.3 InChIKey
RXIUEIPPLAFSDF-CYBMUJFWSA-N
4.4 Canonical SMILES
CCC(C1=CC=C(O1)C)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C
4.5 Isomeric SMILES
CC[C@H](C1=CC=C(O1)C)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C
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)
