3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-1.0479 -0.4096 2.2502 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9945 3.3456 0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4933 1.0139 -3.3436 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0235 1.0348 0.6938 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0855 0.7343 -1.7226 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3753 -1.2503 -0.0504 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0395 -0.0300 0.8743 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9008 -1.5927 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1124 -0.9480 -1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6182 -2.5250 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8262 -0.3958 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4484 0.7692 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2228 0.7495 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4570 2.2668 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3393 -0.9963 -2.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 2.0530 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0452 -3.7135 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5942 0.2210 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9409 0.3576 -2.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4883 0.3328 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0925 -0.2336 1.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8569 0.0975 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4474 -0.5317 2.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3309 -0.3495 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0883 -1.9862 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2206 -2.3641 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5445 0.0273 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6823 -1.6620 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8361 -2.7537 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4663 -2.4056 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7738 -0.0838 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8656 -0.6867 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0123 1.6678 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6723 0.5339 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3478 -1.5448 -3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0078 -1.5790 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7136 2.8354 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1495 0.4033 2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0642 -4.0465 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9275 -3.5740 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4048 -4.5650 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7266 1.3491 -2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4466 -0.3171 2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5586 0.2212 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 -0.8737 3.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3887 -0.5572 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 38 1 0 0 0 0
2 14 2 0 0 0 0
3 19 2 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 17 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
12-ethyl-19-hydroxy-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(18),2,4,6-tetraene-9,17-dione
4.2 InChI
InChI=1S/C19H22N2O3/c1-2-18-9-5-11-21-17(23)12-14(19(18,21)24)13-6-3-4-7-15(13)20-16(22)8-10-18/h3-4,6-7,12,24H,2,5,8-11H2,1H3,(H,20,22)
4.3 InChIKey
OXDBJKLQCGAPQX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC12CCCN3C1(C(=CC3=O)C4=CC=CC=C4NC(=O)CC2)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)
