3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
-0.1094 -2.7834 0.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7409 -3.3086 0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9778 0.9073 0.0249 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3566 -1.3320 -0.6082 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0666 3.0778 0.1899 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.0069 2.1036 -0.1811 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4644 0.6462 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2640 2.2976 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8387 0.3360 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 -0.3878 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3101 2.7636 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8713 1.4284 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3316 1.2868 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9457 -0.0400 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9493 -1.7168 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2521 -0.9971 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6785 4.4607 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6848 1.6636 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 -2.0180 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9554 -0.9634 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6308 0.7188 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2758 -0.5569 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4324 -0.3971 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1847 -3.1759 1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9453 -4.0136 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7457 2.2494 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0356 2.1930 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6758 3.3007 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1371 2.7397 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0713 3.5312 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7110 1.1467 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2586 1.5367 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3125 -1.2367 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5037 5.1483 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3950 4.5938 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 4.7899 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9789 2.6695 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7569 -1.9687 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0952 -0.8000 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0016 -0.2919 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6969 -3.6180 2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5388 -2.3265 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9755 -3.9306 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2759 -5.0278 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0133 -4.0756 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7208 -3.5255 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 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 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 20 2 0 0 0 0
15 19 2 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(12S)-18,19-dimethoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
4.2 InChI
InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1
4.3 InChIKey
WSVWKHTVFGTTKJ-AWEZNQCLSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)OC)OC
4.5 Isomeric SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC5=C(C=C43)OCO5)OC)OC
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)
