3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-2.4158 -1.4991 -0.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7833 0.8252 -0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3506 -2.6934 0.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5545 0.9800 0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4826 -0.1680 -1.0535 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3264 3.2230 -0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 2.1199 -0.5078 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3443 0.8892 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3341 2.0714 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7430 -0.3357 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4259 0.8282 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3567 -0.3090 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7297 0.9839 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7215 2.0160 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0930 -2.6027 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7861 -0.5763 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3551 1.7494 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6683 3.1847 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3264 -3.4670 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6535 1.1760 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3592 -0.1864 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5082 -1.3722 -1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6545 -0.5924 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8034 -1.7783 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3766 -1.3882 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5415 -3.4491 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7846 0.4219 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2422 -0.1932 2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7362 0.1422 3.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1603 -1.2276 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2397 2.9441 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0802 -0.6880 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7595 -2.2443 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 -3.1845 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6972 1.9320 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5546 2.6884 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1945 4.1154 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6805 -3.8115 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0890 -4.3341 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4614 0.2098 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0950 1.8640 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7988 0.4223 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0742 -1.6827 -2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3656 -2.3979 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3873 -1.7128 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2859 -2.8122 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3566 -4.3180 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9351 -3.7699 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6198 -0.5577 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2776 1.0926 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4356 0.2945 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1742 0.4396 4.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
5 32 1 0 0 0 0
6 9 1 0 0 0 0
6 18 2 0 0 0 0
7 13 2 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 14 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
12 30 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 21 1 0 0 0 0
16 22 2 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 28 1 0 0 0 0
24 25 2 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 29 3 0 0 0 0
29 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
4.2 InChI
InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
4.3 InChIKey
AAKJLRGGTJKAMG-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC
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)
