3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 46 0 1 0 0 0 0 0999 V2000
-4.7064 1.2942 0.3396 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8065 -2.0317 0.4705 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9756 -0.7099 -0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 -0.0523 -0.3078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 1.3785 -0.1312 N 0 0 2 0 0 0 0 0 0 0 0 0
0.3279 0.1677 0.4140 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3642 -1.0629 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8403 0.1423 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4049 2.5960 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7232 1.4691 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7552 2.5829 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8724 -1.0005 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5189 0.2236 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 1.3155 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5848 -1.0202 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9046 0.2197 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9124 1.3033 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6295 -2.1667 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9507 -0.9933 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5959 0.1349 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6333 -0.9250 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0252 -2.1334 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0143 0.6985 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0631 -1.4302 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1806 0.1424 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0484 -1.9751 0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0639 -1.1613 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5395 2.6813 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1437 3.4862 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2103 2.3111 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7511 1.6615 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3366 3.4497 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6111 2.6780 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1118 -1.9251 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4367 2.1902 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1252 -3.1076 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6046 -3.0308 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5706 1.2128 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5432 0.8394 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4946 -2.0027 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7449 -1.4829 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 20 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 14 1 0 0 0 0
8 15 2 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 21 2 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
21 22 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene
4.2 InChI
InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2
4.3 InChIKey
UXYJCYXWJGAKQY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN2CC3=C(CC2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6
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)
