3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 42 0 1 0 0 0 0 0999 V2000
0.5397 -3.0188 -0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7863 -3.6039 -0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5703 2.7963 -0.2173 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.4675 1.8793 0.1709 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8566 0.3974 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7893 2.1066 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2265 0.0274 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 -0.5874 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7963 2.4424 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 1.0783 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9030 1.1642 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5880 -0.1573 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2539 -1.9121 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5930 -1.3201 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5888 -2.2599 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2438 4.2012 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2349 1.6051 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6496 -0.9833 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4307 -4.0784 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2670 0.7563 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9735 -0.5333 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2087 2.0607 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1509 3.1340 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5652 1.9495 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5900 3.1741 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6186 2.4428 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6952 1.1548 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1288 0.7724 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6359 -1.6180 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4320 4.5543 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9650 4.3683 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0993 4.8467 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4712 2.6165 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4761 -1.9922 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2687 -4.7532 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2798 -4.6402 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2957 1.1028 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7745 -1.1951 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 17 2 0 0 0 0
12 18 2 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
4.2 InChI
InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1
4.3 InChIKey
JCTYWRARKVGOBK-CQSZACIVSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3
4.5 Isomeric SMILES
CN1CCC2=CC3=C(C4=C2[C@H]1CC5=CC=CC=C54)OCO3
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)
