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Table 2 Experimental and predicted 13C chemical shifts for the different constitutions suggested for Aflatoxin B1.

From: Theoretical NMR correlations based Structure Discussion

 

13C shifts for molecule

 

exp

4

5

6

7

8

9

10

C

201

170

167

200

203

202

190

190

C

177

167

166

177

161

167

175

166

C

166

163

163

161

155

154

169

162

C

161

152

154

159

150

145

158

160

C

155

149

149

159

137

144

153

154

C

153

140

142

151

136

141

152

127

C

117

128

125

123

133

126

140

122

C

108

117

116

111

129

122

131

121

C

104

112

113

104

128

107

104

114

CH

145

149

149

149

149

149

149

149

CH

114

106

106

100

105

105

105

107

CH

103

105

105

100

100

94

93

101

CH

91

93

93

97

100

88

93

100

CH

48

43

46

45

48

50

43

45

CH2

35

35

35

34

30

32

33

33

CH2

29

24

21

28

25

31

14

14

CH3

57

53

53

56

56

59

58

52

∑|Δδ|

 

130

127

56

171

122

116

129