3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
5.9670 -0.4469 -0.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2926 1.8643 -0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2028 -1.4300 0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 0.6422 2.1107 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7432 0.8133 -0.0482 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 -1.5890 -0.8038 N 0 0 2 0 0 0 0 0 0 0 0 0
0.6886 -2.5921 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5354 -2.1348 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3963 -1.4196 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4861 -1.0012 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1725 -0.1206 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5755 1.1606 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1087 0.3641 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0829 1.4046 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 0.7790 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8004 -1.3241 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5794 -0.2155 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0102 1.3869 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7794 -1.9463 -2.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6708 -0.2996 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2864 1.0182 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4119 2.2928 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3852 0.9190 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8009 2.1746 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3551 0.9288 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4871 -1.9068 1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3941 0.6780 -1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3828 -2.8367 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1706 -3.5250 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1266 -2.9975 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9223 -1.8818 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0492 -1.4252 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0418 -2.3020 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2680 1.0600 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1256 2.4815 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1299 -2.3573 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7225 2.4325 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4667 -1.1841 -2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2979 -2.9118 -2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0484 -1.9992 -2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9806 3.2890 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4164 3.0679 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6796 1.0612 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1988 1.1509 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5903 -1.9080 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8557 -2.9331 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2651 -1.2945 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0516 -0.2244 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2104 1.5597 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4697 0.5926 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 15 2 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 23 2 0 0 0 0
18 21 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
19 40 1 0 0 0 0
20 21 2 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one
4.2 InChI
InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
4.3 InChIKey
HYBRYAPKQCZIAE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3
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)
