3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-3.1464 1.7290 -0.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3604 -2.5294 0.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7476 2.5909 -0.4599 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6344 -1.7353 0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7689 1.5895 -0.2126 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1280 -0.6505 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2675 0.7418 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1602 -1.1919 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2534 -0.3220 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9800 1.0234 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5555 1.2518 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2635 -1.4738 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5388 -0.9328 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6847 0.4322 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6640 -0.4335 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1579 0.8391 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1260 -3.2223 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 3.4039 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9094 -1.1102 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1675 -2.5456 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6477 0.9198 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2583 -1.3205 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1542 1.2561 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7233 -4.2358 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0681 -2.7473 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1668 -3.3004 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0152 4.4413 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7717 3.1060 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9948 3.3415 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6664 -1.8966 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0990 -0.3938 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0274 -0.6597 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 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 11 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 10 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 11 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
11 14 2 0 0 0 0
12 13 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
4,6,8-trimethoxyfuro[2,3-b]quinoline
4.2 InChI
InChI=1S/C14H13NO4/c1-16-8-6-10-12(11(7-8)17-2)15-14-9(4-5-19-14)13(10)18-3/h4-7H,1-3H3
4.3 InChIKey
SHAVHFJCSQWTFF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C(=C1)OC)N=C3C(=C2OC)C=CO3
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)
