- A+
一般情况下,要标注耦合常数的是d,t,dd,dt,td,q峰等。dd,td,dt峰就比d,t峰情况复杂,在这种情况下首先是要确定这是哪种峰型,然后确定哪两条峰之间的差才是耦合常数。
1. d 峰:将确定两个化学位移(ppm)值相减,然后乘以相应的核磁仪器频率(如300M核磁,乘以300即可),即(A-B)* 300,化学位移标注中间值。
2. t 峰:(A-B)*核磁仪器频率。化学位移标注中间B峰的。
3. dd峰和q峰:这两种峰型容易混淆,需要注意判别。
判别方法:
1)一般从峰型上可以判断,dd峰有两种形式:一种是两组一高一矮(或4个一样高)的峰组成,另一种是三重峰,这种是因为中间的两个峰重叠了。dd峰的偶合常数有两个,大偶合是1-3=2-4,小偶合是1-2=3-4,再乘以核磁频率。
四重峰是一矮两高一矮(外面两个低,中间两个高)组成,简单判别方法是q 峰的四根线的间距一定是相等的,1-2=2-3=3-4,即只有一个偶合常数,
dd峰就是说这个H受旁边2个H的影响,裂了一次成d峰,又裂了一次成dd峰了,如苯环上的2位H 受到1位和3 位的氢影响就会形成dd峰。
实例
dd峰
J2 =(1.52693 - 1.50383)×300 =(1.49617 – 1.47307)×300 = 6.93 Hz
J1 =(1.52693 - 1.49617)×300 =(1.50383 – 1.47307)×300 = 9.23 Hz
dd峰
J1=(7.011-6.970)×400=(6.953-6.912)×400=16.4
J2=(7.011-6.953)×400=(6.970-6.912)×400=23.2
4. dt峰
特点:6 条谱线,两个明显的三重峰,积分值为1,两个偶合常数。
实例:
标注2.40 (dt, J =15.0, 2.5 Hz, 1H)
偶合常数计算法:
第二条线减去第五条线的值乘以核磁兆数(2.419-2.389) ×500=15 Hz。
(注:用第一条线减去第四条线乘以核磁兆数亦可)
用第一条线减去第二条线乘以核磁兆数 (2.424-2.419) ×500=2.5Hz
5. td 峰
特点:6 条谱线,一个明显的三重峰(三重峰的每一个峰再分裂成两个峰),积分值为1。两个偶合常数。
实例
标注:1.50 (td, J = 11.4, 6.6 Hz, 1H)
偶合常数计算方法:
用第一条线减去第三条线乘以核磁兆数(1.548-1.510) ×300=11.4 Hz
用第一条线减去第二条线乘以核磁兆数(1.548-1.526) ×300=6.6 Hz
6.ddd
特点:8条谱线,1-2=3-4=5-6=7-8
将峰从左至右分别编为1, 2, 3, 4,5,6,7,8号
1、2峰距为464.33‐460.71 =3.62 Hz J3
3、4峰距为454.70‐451.08= 3.62 Hz J3
5、6峰距为448.92‐445.30= 3.62 Hz J3
7、8峰距为439.29‐435.67= 3.62 Hz J3
1、3峰距为464.33‐454.70= 9.63 Hz J2
2、4峰距为460.71‐451.08 =9.63 Hz J2
5、7峰距为448.92‐439.29= 9.63 Hz J2
6、8峰距为445.30‐435.67= 9.63 Hz J2
2、6峰距为460.71‐445.30 =15.41Hz J1
3、7峰距为454.70‐439.29= 15.41Hz J1
来源:化学科讯

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