3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
58 60 0 0 0 0 0 0 0999 V2000
1.7601 -1.4763 0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0475 -1.7386 2.1291 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2857 -1.2311 -2.5116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 -2.9488 0.2671 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5104 0.2679 0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6569 1.5810 0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2247 0.0815 0.6073 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8869 0.2575 -0.7557 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5470 -1.9940 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5662 -3.0967 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9341 -1.2265 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5799 -0.9748 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8637 -2.5559 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9571 -2.5176 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9677 -3.6224 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1129 0.9351 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4922 1.5044 -1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3493 -3.0519 -1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2383 0.8009 2.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9346 1.8561 -2.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8547 1.9035 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3348 2.3708 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0830 -1.8098 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.5492 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1054 1.6347 3.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5497 3.0740 -3.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7218 2.7373 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7195 3.5888 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8471 2.6029 2.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2772 3.9403 -2.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3963 -0.8149 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1730 0.4717 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6059 -3.7969 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2604 -3.6769 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1557 -3.1133 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9167 -3.2277 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3065 -1.9632 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9513 -1.8196 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0283 -4.3173 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 -4.1993 -1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0565 -3.8593 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7238 -2.4925 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3300 -2.3793 -2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6502 0.1028 3.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5866 1.1957 -3.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8373 2.0150 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 2.1100 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6972 0.1113 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5470 -0.0531 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1953 1.5382 4.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8957 3.3487 -4.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3085 3.4837 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3653 4.2625 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5223 3.2521 3.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5770 4.8886 -2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7449 -1.3370 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6086 -1.4408 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0037 1.1104 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 23 2 0 0 0 0
5 32 1 0 0 0 0
5 58 1 0 0 0 0
6 32 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 25 1 0 0 0 0
19 44 1 0 0 0 0
20 26 1 0 0 0 0
20 45 1 0 0 0 0
21 27 2 0 0 0 0
21 46 1 0 0 0 0
22 28 2 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
24 31 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 29 2 0 0 0 0
25 50 1 0 0 0 0
26 30 2 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid
4.2 InChI
InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)
4.3 InChIKey
ONWXNHPOAGOMTG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)CCC(=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)
