3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 43 0 0 0 0 0 0 0999 V2000
-4.9293 -2.0390 0.4415 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0400 0.0159 -0.1467 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 1.1276 0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8554 -0.9412 -0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2703 2.4091 0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2571 1.2476 0.1501 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5376 2.4707 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4109 0.0235 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7661 2.4777 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9047 0.0260 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5782 1.2397 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4289 0.0969 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6595 1.3549 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2831 -1.1195 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7441 -1.1129 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6744 -1.1174 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9791 1.2951 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8150 0.0682 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0516 -1.0258 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6858 0.1448 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4632 -2.3169 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5053 -1.1143 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8597 -2.3219 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1878 -1.3719 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9448 0.4833 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0756 3.3517 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8217 2.5315 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4749 2.4891 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3538 3.3805 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1937 -2.0824 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2237 -2.0641 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4921 2.2167 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9373 -3.2606 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4118 -3.2474 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7212 -1.8906 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7865 -1.4334 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4926 0.6825 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5050 0.9140 -0.7188 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 20 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 14 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 11 1 0 0 0 0
10 16 2 0 0 0 0
11 17 2 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 22 2 0 0 0 0
19 20 2 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 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-1(24),2,4(8),9,15(23),16(20),21-heptaen-14-one
4.2 InChI
InChI=1S/C19H13NO5/c21-19-17-11(1-2-14-18(17)25-9-22-14)5-13-12-7-16-15(23-8-24-16)6-10(12)3-4-20(13)19/h1-2,5-7H,3-4,8-9H2
4.3 InChIKey
UCAFJBSQKXVPDX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN2C(=CC3=C(C2=O)C4=C(C=C3)OCO4)C5=CC6=C(C=C51)OCO6
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)
