3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
1.6992 2.7805 0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1757 -1.2615 0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0771 1.4656 0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8825 2.6005 0.0515 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6704 1.1020 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6259 -2.8519 0.0264 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5279 -0.7256 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5025 0.6797 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6441 -1.4956 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7708 -1.3947 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9618 -0.8393 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0482 0.5666 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8045 1.3788 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 1.4167 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9566 -0.6431 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9141 0.7519 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7888 -2.7912 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1653 -1.5664 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2885 1.2187 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5789 -3.4616 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4639 0.4727 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4029 -0.9171 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3485 3.4853 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8151 -1.5705 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9937 1.2897 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8808 0.3097 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7115 -3.3623 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1613 -2.6543 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3527 2.3039 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5458 -4.5462 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2837 -1.5507 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4028 2.8709 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3470 3.7986 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7559 4.3781 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7418 -2.1081 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0536 -0.6458 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1672 -2.2039 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7861 0.5952 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4772 0.9338 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4442 2.2623 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9364 -0.2923 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7231 1.0080 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9583 -0.3021 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 24 1 0 0 0 0
3 16 1 0 0 0 0
3 25 1 0 0 0 0
4 13 2 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 9 2 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
9 11 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 12 2 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
17 20 2 0 0 0 0
17 27 1 0 0 0 0
18 22 2 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
21 22 1 0 0 0 0
22 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5,10,11,12-tetramethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
4.2 InChI
InChI=1S/C20H17NO5/c1-23-10-5-6-11-13(9-10)17(22)15-14-12(7-8-21-16(11)14)18(24-2)20(26-4)19(15)25-3/h5-9H,1-4H3
4.3 InChIKey
OOWSNEKQIRVGCG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)OC)C2=O
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)
