3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 47 0 1 0 0 0 0 0999 V2000
3.1918 2.7927 -0.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6529 2.1346 -0.7631 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6228 0.6265 0.8448 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1831 1.2132 1.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9094 -3.1061 -0.5432 N 0 0 2 0 0 0 0 0 0 0 0 0
0.8047 -0.1632 -0.6438 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9021 -2.2938 0.6924 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5477 -0.9554 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8097 -1.0415 -1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6601 0.0480 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4728 -2.0090 1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2620 -2.4613 -1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2565 -0.8617 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5230 1.1410 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6318 -0.5253 1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4539 1.0755 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4094 -4.4630 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5961 -0.7004 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6078 1.5931 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2167 0.7988 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7667 1.1940 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3209 0.3339 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8265 1.7709 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6301 3.8587 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5019 -2.8422 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8365 -1.1290 -2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2226 -0.5685 -2.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3051 -1.7503 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0913 -2.9134 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8275 -2.4321 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4549 -3.0485 -2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1389 1.7429 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1119 -1.1229 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0678 1.7672 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6699 -4.4946 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9171 -4.9489 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6186 -5.0748 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0516 -1.3771 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6390 1.5465 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1229 2.6239 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1380 4.7824 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7784 3.7192 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5631 3.9769 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 20 2 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 15 2 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 18 2 0 0 0 0
14 19 2 0 0 0 0
14 32 1 0 0 0 0
15 20 1 0 0 0 0
15 33 1 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 20 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,12R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9,13,16-pentaen-15-one
4.2 InChI
InChI=1S/C19H19NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14H,3-5,10H2,1-2H3/t14-,19-/m1/s1
4.3 InChIKey
HTAGIZQYGRLQQX-AUUYWEPGSA-N
4.4 Canonical SMILES
CN1CCC23C=C(C(=O)C=C2C1CC4=CC5=C(C=C34)OCO5)OC
4.5 Isomeric SMILES
CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=CC5=C(C=C34)OCO5)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)
