甲硝阿托品(52-88-0)Raman光谱
分子式:C18H26N2O6
分子量: 366.41
InChI:InChI=1/C18H26NO3.NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;2-1(3)4/h3-7,14-17,20H,8-12H2,1-2H3;/q+1;-1/t14-,15+,16+,17?;
InChIKey: NEDVJZNVOSNSHF-KUMOIWDRNA-N
Smiles:[C@@]12(C[C@@H](C[C@]([H])(CC1)[N+]2(C)C)OC(=O)C(CO)C1C=CC=CC=1)[H].[N+]([O-])([O-])=O |&1:0,2,4,r|
-
Assign. Shift(ppm)
A 7.35
B 7.31
C 5.14
D 4.982
E *1 3.993
F *2 3.84
G 3.82
J *2 3.77
K *1 3.698
M *3 3.102
N *3 2.999
P 2.54
Q 2.24
R 2.12
S 1.86
T 1.84
U 1.696
ASSIGNED BY C-H COSY
SOLVENT PEAKS OVERLAPPED AT 2.5 PPM
Spectral Code: 1H NMR : 400 MHz in DMSO-d6
-
ppm Int. Assign.
171.13 332 1
136.04 352 2
128.53 981 3
128.00 1000 4
127.34 378 5
66.37 413 6 *
66.28 409 7 *
62.89 378 8 #
62.83 445 9 #
54.11 496 10
50.06 416 11 *1
43.46 352 12 *1
31.45 405 13 #1
31.42 391 14 #1
24.22 298 15 *2
23.97 307 16 *2
ASSIGNED BY C-H COSY.
Spectral Code: 13C NMR : in DMSO-d6
-
Spectral Code: IR : KBr disc
-
Spectral Code: Raman : 4880 A,200 M,powder