3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-2.8575 -2.0947 -0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9029 2.4067 0.4783 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1038 -2.0342 -0.4274 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 -0.0248 -0.1924 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5460 -1.5161 -0.2180 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0861 0.8436 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3132 -0.4935 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4547 1.1342 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3658 0.0794 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6755 -0.7533 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8434 -1.1871 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8754 1.8606 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6315 0.2590 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2312 1.5682 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7738 -0.0736 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0196 -1.4113 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1726 3.2061 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3639 -2.8354 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8683 1.0663 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 2.8929 0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9108 2.4064 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5183 0.6936 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9208 -2.0045 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0120 2.7898 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2915 3.2834 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4453 4.2096 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6865 -3.8239 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4600 -2.9533 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1641 -2.3969 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8179 1.5150 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7316 1.8050 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8786 0.6595 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
8 9 2 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 13 2 0 0 0 0
12 14 2 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
14 21 1 0 0 0 0
15 16 2 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4,7,8-trimethoxyfuro[2,3-b]quinoline
4.2 InChI
InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3
4.3 InChIKey
SLSIBLKBHNKZTB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC
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)
