3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
0.6236 0.2596 -0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4366 1.7006 0.9699 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2442 3.2598 0.8247 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6964 1.1992 -2.6804 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9559 3.6085 -0.9863 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6353 -0.6258 2.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2187 -0.4554 0.2626 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2642 1.0389 -0.9473 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0504 1.4963 -0.3445 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9810 1.8598 0.8234 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2600 1.0927 0.4880 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9995 1.2408 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 2.4530 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3603 1.7977 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2549 -0.3206 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9852 0.5519 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0160 -1.3595 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6675 2.4692 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8654 -0.5769 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4909 1.7042 2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4917 -1.8635 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3935 -1.2262 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3500 -2.4647 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7145 -1.6777 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6926 -2.5782 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1053 -2.1981 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0616 -3.4365 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1781 -1.7856 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4393 -3.3033 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8525 -1.8600 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5544 1.5918 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0853 0.8317 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4296 3.7114 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7021 3.0095 -1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5124 1.7786 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8200 3.1937 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3029 2.3783 2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5749 2.0787 2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7475 0.7155 2.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4844 -2.2515 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9346 -0.3800 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2763 -2.5768 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7972 -3.6200 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1783 -2.0957 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5429 -4.2966 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5812 -0.9250 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4533 -2.6777 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9933 -4.0602 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4970 -2.7296 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9376 -1.9438 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6370 -0.9635 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 10 1 0 0 0 0
3 33 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 15 2 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 25 1 0 0 0 0
21 40 1 0 0 0 0
22 26 1 0 0 0 0
22 41 1 0 0 0 0
23 27 2 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 28 1 0 0 0 0
25 43 1 0 0 0 0
26 29 2 0 0 0 0
26 44 1 0 0 0 0
27 29 1 0 0 0 0
27 45 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5S,8S,9R)-8-benzoyl-2-(5-ethylfuran-2-yl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
4.2 InChI
InChI=1S/C22H21NO7/c1-4-14-10-11-15(29-14)16-12(2)17(24)21(30-16)19(26)22(28-3,23-20(21)27)18(25)13-8-6-5-7-9-13/h5-11,19,26H,4H2,1-3H3,(H,23,27)/t19-,21-,22-/m1/s1
4.3 InChIKey
PXIIDWGMSCTXAQ-CEMLEFRQSA-N
4.4 Canonical SMILES
CCC1=CC=C(O1)C2=C(C(=O)C3(O2)C(C(NC3=O)(C(=O)C4=CC=CC=C4)OC)O)C
4.5 Isomeric SMILES
CCC1=CC=C(O1)C2=C(C(=O)[C@@]3(O2)[C@H]([C@@](NC3=O)(C(=O)C4=CC=CC=C4)OC)O)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)
