3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
3.6351 -1.7802 -0.2365 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.4107 1.9770 0.1553 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3642 2.5735 -0.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3577 0.9145 -2.0729 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7710 -0.4269 0.6418 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6798 -1.2628 -1.7683 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0836 -2.4762 -0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4725 -2.6608 0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8810 0.6435 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7862 -0.1446 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6541 -0.1248 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8686 -2.2835 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9149 -1.2131 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0971 -1.4851 -1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1344 -0.4152 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9744 -1.4631 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0169 -0.3960 1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2234 -2.5459 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6457 1.3194 -0.7121 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6708 1.4470 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6406 0.4401 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9103 2.5716 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4664 1.8679 -2.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8329 0.5561 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1024 2.6876 1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0638 1.6800 1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 0.4141 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0353 0.4416 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3828 -3.2377 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8796 -1.4067 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1388 -1.3420 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7257 -2.0678 -2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7936 -0.9752 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6412 0.5303 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8056 -2.0316 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0034 -1.3455 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5109 0.5495 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8718 -0.9424 2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8627 -3.1450 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0765 -3.1299 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4660 -0.3956 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1818 3.3721 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3867 1.7025 -3.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5193 1.7318 -2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1591 2.9016 -2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2819 3.5615 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9904 1.7758 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5483 -1.9115 -2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2271 -3.3773 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
3 19 1 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 24 1 0 0 0 0
6 48 1 0 0 0 0
7 49 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 41 1 0 0 0 0
22 25 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] dihydrogen phosphate
4.2 InChI
InChI=1S/C18H23O7P/c1-22-18(13-3-2-4-16(10-13)23-26(19,20)21)17(24-25-18)14-6-11-5-12(8-14)9-15(17)7-11/h2-4,10-12,14-15H,5-9H2,1H3,(H2,19,20,21)
4.3 InChIKey
XYIPYISRNJUPBA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1(C2(C3CC4CC(C3)CC2C4)OO1)C5=CC(=CC=C5)OP(=O)(O)O
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)
