3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-2.9259 2.1989 -0.5242 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1247 -2.1064 0.6874 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6396 3.1256 -0.1399 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4644 0.6867 0.7523 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9870 -2.2654 0.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1282 3.0071 -0.4272 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6141 1.4455 -1.7258 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1616 -1.8890 -1.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5061 0.5849 -2.1989 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0420 1.4615 2.0516 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0343 -1.0265 0.7067 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5175 0.6362 -0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8513 1.1133 0.8639 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0168 0.1190 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6096 0.2628 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2337 -2.0506 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5248 -1.7737 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3774 -1.2243 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4962 -3.2675 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2911 -0.5747 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2146 -3.5858 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7568 -2.4264 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7166 1.0856 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4705 1.5133 0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1164 2.3486 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5622 2.6014 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 1.7193 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4970 0.1032 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7721 0.3103 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5708 -1.1831 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4654 -2.2204 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1737 -2.6568 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2798 -1.5980 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1532 -4.1448 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2593 -3.0875 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1978 -0.4258 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5920 -0.7731 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4630 -3.8556 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2976 -4.4486 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7635 3.7245 0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4344 2.9455 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3156 3.4460 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 40 1 0 0 0 0
4 15 2 0 0 0 0
5 18 2 0 0 0 0
8 22 2 0 0 0 0
9 23 2 0 0 0 0
10 24 2 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
12 20 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
4.2 InChI
InChI=1S/C14H16N2O9S/c17-10-5-6-11(18)15(10)7-3-1-2-4-13(20)25-16-12(19)8-9(14(16)21)26(22,23)24/h5-6,9H,1-4,7-8H2,(H,22,23,24)
4.3 InChIKey
NWHAVGHJSKQCHH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(C(=O)N(C1=O)OC(=O)CCCCCN2C(=O)C=CC2=O)S(=O)(=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)
