3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
-3.0383 -0.6876 -0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4009 1.4968 -0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7903 0.5457 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 0.5034 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9577 0.5658 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1341 -0.7139 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6717 -0.6347 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5349 -0.4207 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0071 -1.8591 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9790 1.8216 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6687 0.9664 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6441 1.8410 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3906 -1.9129 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6352 0.5052 1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7102 0.5151 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7034 -1.2113 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7688 -3.1464 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9129 1.6075 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9549 -0.5854 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0558 0.8036 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5153 2.7675 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0956 2.7741 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9101 -2.8676 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1999 2.4868 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3024 1.3705 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2456 -0.4048 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9948 0.4813 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3815 1.3804 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1240 0.4992 -2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3215 -0.3951 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6410 -2.2958 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3945 -3.2178 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1040 -4.0168 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4037 -3.2135 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9918 2.6896 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8570 -1.1913 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0373 1.2706 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
5 7 2 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
8 16 2 0 0 0 0
9 13 2 0 0 0 0
9 17 1 0 0 0 0
10 12 2 0 0 0 0
10 21 1 0 0 0 0
11 18 2 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3,3,5-trimethyl-11H-pyrano[3,2-a]carbazole
4.2 InChI
InChI=1S/C18H17NO/c1-11-10-14-12-6-4-5-7-15(12)19-16(14)13-8-9-18(2,3)20-17(11)13/h4-10,19H,1-3H3
4.3 InChIKey
GAEQWKVGMHUUKO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC=CC=C42
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)
