香葉醇(106-24-1)紅外圖譜(IR1)
InChI:InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
InChIKey: GLZPCOQZEFWAFX-JXMROGBWSA-N
Smiles:C(O)/C=C(\C)/CC/C=C(/C)\C
-
Mass
MS-NW-0577
geraniol
C10H18O (Mass of molecular ion: 154)
Source Temperature: 280 °C
Sample Temperature: 170 °C
Reservoir, 75 eV
18.0 5.2
27.0 8.6
28.0 1.5
29.0 9.2
31.0 1.7
39.0 11.0
40.0 2.5
41.0 67.9
42.0 3.7
43.0 5.6
51.0 2.1
52.0 1.0
53.0 7.9
54.0 1.1
55.0 8.0
56.0 2.1
57.0 3.3
59.0 2.5
65.0 1.9
67.0 10.0
68.0 19.3
69.0 100.0
70.0 7.5
71.0 5.6
77.0 5.0
79.0 6.5
80.0 7.7
81.0 6.4
82.0 2.3
83.0 2.5
84.0 6.3
85.0 1.7
91.0 5.4
92.0 5.8
93.0 30.3
94.0 4.6
95.0 2.7
96.0 2.3
97.0 1.3
105.0 3.0
107.0 2.8
109.0 1.3
110.0 1.0
111.0 4.8
119.0 1.5
121.0 7.1
123.0 8.1
136.0 4.6
139.0 1.4
154.0 1.6
161.0 2.0
90 MHz in CDCl3
400 MHz in CDCl3
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| 1H NMR |
89.56 MHz |
| C10 H18 O
|
0.04 ml : 0.5 ml CDCl3
|
| geraniol
|
 |
Assign. Shift(ppm)
A 5.41
B 5.09
C 4.144
D 2.23 to 1.95
E 1.68
F 1.61
G 1.57
|
Hz ppm Int.
492.44 5.499 31
491.06 5.484 34
485.38 5.420 69
484.44 5.410 68
484.00 5.405 67
478.69 5.345 41
477.31 5.330 43
461.81 5.157 30
460.25 5.140 33
459.44 5.130 38
459.31 5.129 38
457.94 5.114 57
456.50 5.098 71
455.06 5.082 64
453.63 5.066 43
451.69 5.044 30
449.94 5.024 34
374.69 4.184 226
374.13 4.178 230
367.75 4.107 201
367.31 4.102 203
192.69 2.152 34
191.38 2.137 40
183.38 2.048 441
150.69 1.683 1000
150.19 1.677 961
149.38 1.668 820
144.19 1.610 537
143.25 1.600 539
140.38 1.568 194
-
| 1H NMR |
399.65 MHz |
| C10 H18 O
|
0.05 ml : 0.5 ml CDCl3
|
| geraniol
|
|
Assign. Shift(ppm)
A 5.404
B 5.097
C 4.134
D 2.16
E 2.101
F 2.031
G 1.683
J 1.669
K 1.603
ASSINED BY H-H COSY.
|
Hz ppm Int.
2168.58 5.427 58
2167.36 5.424 91
2166.14 5.421 92
2164.79 5.417 64
2161.74 5.410 107
2160.52 5.407 171
2159.18 5.403 168
2157.84 5.400 99
2156.49 5.396 46
2154.91 5.392 58
2153.56 5.389 87
2152.34 5.386 85
2151.00 5.383 48
2045.29 5.118 65
2043.82 5.115 80
2042.60 5.111 72
2041.02 5.108 63
2039.92 5.105 79
2038.57 5.101 125
2037.23 5.098 146
2035.77 5.094 115
2034.42 5.091 69
2033.08 5.088 54
2031.62 5.084 70
2030.27 5.081 80
2028.81 5.077 60
2027.47 5.074 30
1656.01 4.144 418
1655.40 4.143 400
1649.17 4.127 388
1648.56 4.126 374
864.38 2.163 124
851.81 2.132 74
851.07 2.130 71
849.85 2.127 64
844.97 2.115 158
844.12 2.113 150
841.55 2.106 124
838.01 2.097 191
837.16 2.095 191
836.06 2.092 179
829.96 2.077 140
816.77 2.044 249
811.28 2.030 161
808.72 2.024 198
801.88 2.007 84
672.73 1.684 997
671.75 1.681 926
667.60 1.671 1000
656.13 1.642 33
655.27 1.640 34
641.24 1.605 941