BERBERINE CHLORIDE(141433-60-5) IR1
Molecular FormulaC20H20ClNO5
Molecular Weight389.83
InChIInChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1
InChIKey VKJGBAJNNALVAV-UHFFFAOYSA-M
SmilesC12C=C3C(C(OC)=C(OC)C=C3)=C[N+]=1CCC1=CC3OCOC=3C=C21.[Cl-]
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Assign. Shift(ppm)
A 9.878
B 8.950
C 8.180
D 8.018
E 7.785
F 7.065
G 6.159
J 4.958
K *1 4.116
L *1 4.073
M 3.22
ASSIGNED BY H-H AND C-H COSY.
J(C,D)=9.2HZ
Spectral Code: 1H NMR : 400 MHz in DMSO-d6 at 50C
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ppm Int. Assign.
150.33 821 1
149.87 833 2
147.72 894 3
145.34 478 4
143.97 684 5
137.55 583 6
133.24 871 7
130.61 1000 8
127.13 775 9
123.42 817 10
121.46 792 11
120.40 848 12
120.21 807 13
108.34 747 14
105.46 759 15
102.00 684 16
61.92 830 17
57.26 914 18
55.29 574 19
26.44 664 20
CONFIRMED BY C-H COSY.
Spectral Code: 13C NMR : in DMSO-d6 at 65C
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Spectral Code: IR : KBr disc