3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 53 0 1 0 0 0 0 0999 V2000
-4.4528 -1.3109 0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9403 0.5661 0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0501 -1.3244 0.7248 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9904 0.7193 -0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2092 -3.7289 0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1797 -0.7476 0.8621 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.4646 -1.1650 0.2737 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4006 0.0118 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4339 0.3930 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8711 1.3059 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3965 1.4553 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2262 -1.8667 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8578 0.4798 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7789 -0.1409 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0588 -0.8448 2.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4360 1.6705 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2172 2.5998 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7746 2.3904 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6315 0.9278 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6054 2.7102 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1604 2.2060 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7331 -0.5740 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2989 -3.0539 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8313 1.8058 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0968 -0.4056 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6317 0.7551 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8195 -0.8560 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5299 -3.3749 -2.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2499 -0.6030 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9274 -1.8900 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7918 -1.1705 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1690 -2.2303 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3397 -1.8494 2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7224 -0.1243 2.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 -0.6629 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3683 3.4338 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4150 3.4063 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0288 3.6226 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8354 3.0489 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3565 -1.5206 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2792 2.7118 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3026 -1.1215 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3399 -1.3699 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2168 -2.5495 -2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1115 -4.2834 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1266 -3.5419 -3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7963 -1.1740 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8777 -0.5156 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 27 1 0 0 0 0
2 19 1 0 0 0 0
2 27 1 0 0 0 0
3 25 1 0 0 0 0
3 29 1 0 0 0 0
4 26 1 0 0 0 0
4 29 1 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
11 17 1 0 0 0 0
12 23 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 22 2 0 0 0 0
14 19 2 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 24 2 0 0 0 0
17 20 2 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 28 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 26 2 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)propan-2-one
4.2 InChI
InChI=1S/C23H19NO5/c1-12(25)7-17-21-14(5-6-18-23(21)29-11-26-18)15-4-3-13-8-19-20(28-10-27-19)9-16(13)22(15)24(17)2/h3-6,8-9,17H,7,10-11H2,1-2H3
4.3 InChIKey
ONEHMWWDDDSJBB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)CC1C2=C(C=CC3=C2OCO3)C4=C(N1C)C5=CC6=C(C=C5C=C4)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)
