3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
2.3639 2.4034 0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5884 0.8230 -0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2228 2.5052 0.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1459 1.5362 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5631 -2.9410 -0.0758 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8160 -0.9533 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 0.4460 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4331 -1.5913 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 -0.7959 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6038 0.6107 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9783 -1.7532 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 1.2827 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2048 1.0494 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2391 -1.1352 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3489 0.2557 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 -1.3876 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7654 1.3935 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8439 -3.1430 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0153 0.7800 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5681 -3.6778 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1063 -0.6078 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 3.0001 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1953 1.0586 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3924 0.8415 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1440 -1.7396 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0615 -2.4692 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7107 2.4789 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7084 -3.7989 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4170 -4.7520 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0451 -1.1514 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 2.3821 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0901 3.2112 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5666 3.9535 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3524 0.1142 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5790 1.7313 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1668 1.5313 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5338 0.2685 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1837 1.5976 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5075 0.2215 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 22 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 12 2 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 8 2 0 0 0 0
5 20 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 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 9 1 0 0 0 0
9 10 2 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
16 21 2 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5,10,11-trimethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
4.2 InChI
InChI=1S/C19H15NO4/c1-22-11-4-5-12-13(9-11)18(21)16-15-10(6-7-20-17(12)15)8-14(23-2)19(16)24-3/h4-9H,1-3H3
4.3 InChIKey
LHRMNRPHVHDOJH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C3=NC=CC4=CC(=C(C(=C43)C2=O)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)
