8-Methoxypsoralen(298-81-7) 1H NMR
Product Name8-Methoxypsoralen
CAS298-81-7
Molecular FormulaC12H8O4
Molecular Weight216.19
InChIInChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
InChIKey QXKHYNVANLEOEG-UHFFFAOYSA-N
SmilesC1(=O)OC2=C(OC)C3OC=CC=3C=C2C=C1
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MassMS-NW-1990 xanthotoxin C12H8O4 (Mass of molecular ion: 216)
Source Temperature: 200 °C Sample Temperature: 130 °C Direct, 75 eV
15.0 1.3 18.0 1.6 28.0 2.0 37.0 1.1 38.0 1.6 39.0 2.9 43.0 1.2 44.0 1.4 44.5 4.7 50.0 2.5 51.0 4.9 53.0 1.2 61.0 1.4 62.0 4.4 63.0 10.9 72.5 1.9 74.0 1.9 75.0 2.3 77.0 1.3 79.0 1.3 86.0 1.2 87.0 1.6 88.0 1.9 89.0 16.4 90.0 1.5 102.0 1.2 108.0 2.2 117.0 1.6 129.0 1.5 131.0 1.6 145.0 13.2 146.0 1.3 158.0 1.6 159.0 1.1 160.0 1.1 171.0 1.2 173.0 36.0 174.0 4.1 187.0 2.3 188.0 8.3 189.0 1.0 201.0 23.8 202.0 3.0 215.0 1.6 216.0 100.0 217.0 13.3 218.0 1.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C12 H8 O4 0.031 g : 0.5 ml CDCl3 xanthotoxin 
Assign. Shift(ppm)
A 7.764 B 7.689 C 7.346 D 6.818 E 6.363 F 4.293 J(A,E)=9.6HZ. J(B,D)=2.2HZ.
Hz ppm Int.700.19 7.819 70 699.81 7.814 69 690.56 7.711 78 690.19 7.707 91 689.81 7.703 90 687.56 7.678 84 657.81 7.345 104 611.75 6.831 119 609.50 6.806 114 574.44 6.415 80 574.06 6.410 85 564.81 6.307 71 564.44 6.303 68 384.44 4.293 1000
KBr disc
4880 A,200 M,powder
