3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
0.1802 -1.4603 0.1527 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3480 -2.7170 0.3024 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7706 -0.0946 -0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6813 1.2564 -0.1315 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3997 0.2353 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0837 -0.4326 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5554 0.3029 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6746 0.8972 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7776 0.9416 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1906 -1.4729 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4384 -0.7673 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0043 0.6168 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1663 -1.1276 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0057 1.5653 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9543 -0.4020 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6491 1.8946 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0865 -2.0895 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5342 -1.8070 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1305 1.4804 1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3105 -2.1414 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4304 1.9449 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3207 -0.0965 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7932 2.2459 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7365 1.2272 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6911 0.5058 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5191 1.7391 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1857 -1.4927 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5704 -2.0503 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6807 -1.8199 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6996 2.3950 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3560 2.9365 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7932 -3.1289 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4835 0.6831 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2708 1.9561 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9266 2.2274 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3477 -2.1837 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0126 -1.6053 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6756 -3.1668 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7208 2.7631 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0749 -0.8743 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1183 3.2768 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7963 1.4640 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 18 2 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 11 2 0 0 0 0
5 14 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 16 1 0 0 0 0
9 19 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 20 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 21 2 0 0 0 0
13 17 2 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 22 2 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
19 33 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
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
9-(diethylamino)benzo[a]phenoxazin-5-one
4.2 InChI
InChI=1S/C20H18N2O2/c1-3-22(4-2)13-9-10-16-18(11-13)24-19-12-17(23)14-7-5-6-8-15(14)20(19)21-16/h5-12H,3-4H2,1-2H3
4.3 InChIKey
VOFUROIFQGPCGE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC2=C(C=C1)N=C3C4=CC=CC=C4C(=O)C=C3O2
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)
