北京宏剑科迅计算机技术中心：常用化学软件新版本简介

Name=Structure 3-methylbenzoic acid 结构 HO

Name=Structure 3-methylbenzoic acid 结构 O HO

ChemnMR Enhanced 2.35 6.67 6.67 2.35 2.35 6.67 ChemNMR H-1 Estimation

ChemNMR Enhanced ChemNMR H-1 Estimation 6 5 4 3 2 1 0 PPM 6.67 6.67 6.67 2.35 2.35 2.35

l of the h-1 nmr prediction Node shift base t inc Comment (ppm rel. to TMS CH 6.67 7.26 1-benzene 0.20 1-C 0.19 CH 7.26 0.20 1-C 0.20 1-C 0.19 6.67 7.26 1-benzene 0.19 -0.20 CH3 2.35 0.86 methyl 1.49 1 alpha -l: C*C*C*C*C*C*l CH3 35 0.86 me 1.49 1 alpha -1 大大大大大大 0.86 methy 1.49 p

Protocol of the H-1 NMR Prediction: Node Shift Base + Inc. Comment (ppm rel. to TMS) CH 6.67 7.26 1-benzene -0.20 1 -C -0.19 1 -C -0.20 1 -C CH 6.67 7.26 1-benzene -0.20 1 -C -0.20 1 -C -0.19 1 -C CH 6.67 7.26 1-benzene -0.19 1 -C -0.20 1 -C -0.20 1 -C CH3 2.35 0.86 methyl 1.49 1 alpha -1:C*C*C*C*C*C*1 CH3 2.35 0.86 methyl 1.49 1 alpha -1:C*C*C*C*C*C*1 CH3 2.35 0.86 methyl 1.49 1 alpha -1:C*C*C*C*C*C*1

ChemNMR C-13 Estimation 24.9 38.2 127.9 127.9 382138 24.9 24.9 127.9 140 80

127.9 138.2 127.9 138.2 127.9 138.2 24.9 24.9 24.9 ChemNMR C-13 Estimation 140 120 100 8 0 6 0 4 0 2 0 0 PPM

Protocol of the c-13 NMR Prediction shift 工nc +80301 C1111 general corrections 8 128.5 1-benzene 900 111 0.7 general 127.9 128.5 1-benzene 003 general corrections 138.2 128.5 1-benzene 900 111 CH 127.9 128.5 1-benzene general corrections 138.2 128.5 1 11g1111g CH3 4.9 00902402 a七iC 1a1pha-1:C大C*C*C大C★C*1 2 delta -c al corrections CH3 aliphatic 24.3 1a1pha-1:C★C*C大C★C★C+1 0.6 general corrections CH3 24.9 aliphatic 2 delta -c eneral corrections

Protocol of the C-13 NMR Prediction: Node Shift Base + Inc. Comment (ppm rel. to TMS) CH 127.9 128.5 1-benzene 0.7 1 -C -3.0 1 -C 0.7 1 -C 1.0 general corrections C 138.2 128.5 1-benzene 9.2 1 -C -0.1 1 -C -0.1 1 -C 0.7 general corrections CH 127.9 128.5 1-benzene 0.7 1 -C 0.7 1 -C -3.0 1 -C 1.0 general corrections C 138.2 128.5 1-benzene -0.1 1 -C 9.2 1 -C -0.1 1 -C 0.7 general corrections CH 127.9 128.5 1-benzene -3.0 1 -C 0.7 1 -C 0.7 1 -C 1.0 general corrections C 138.2 128.5 1-benzene -0.1 1 -C -0.1 1 -C 9.2 1 -C 0.7 general corrections CH3 24.9 -2.3 aliphatic 24.3 1 alpha -1:C*C*C*C*C*C*1 0.6 2 delta -C 2.3 general corrections CH3 24.9 -2.3 aliphatic 24.3 1 alpha -1:C*C*C*C*C*C*1 0.6 2 delta -C 2.3 general corrections CH3 24.9 -2.3 aliphatic 24.3 1 alpha -1:C*C*C*C*C*C*1 0.6 2 delta -C 2.3 general corrections