mmCIF
*.cif
MSI ChemNote *.msm
MOPAC Input *.mop
Protein DB
*.pdb
ROSDAL
*.rdl
SMDFile
*.smd
SYBYL
*.sm1
SYBYL2
*.sm2
Tinker MM2 Input *.xyz
Tinker MM3
*.xyz
Tinker MM3
CH
127.9
C
138.2
CH
127.9
C
138.2
CH
127.9
C
138.2
CH3 CH3 CH3
24.9 24.9 24.9
128.5 0.7
-3.0 0.7 1.0
128.5 9.2
-0.1 -0.1
0.7 128.5
0.7 0.7 -3.0 1.0 128.5 -0.1 9.2 -0.1 0.7 128.5 -3.0 0.7 0.7 1.0 128.5 -0.1 -0.1 9.2 0.7 -2.3 24.3 0.6 2.3 -2.3 24.3 0.6 2.3 -2.3 24.3 0.6 2.3
5 Structure5
6 Structure6
C6H6 C6H5Br C4H4O C4H4S C4H5N C5H10
MolWeight 78.11184
Molname Benzene
LogP
MR
1.866 26.058
157.0079
Bromobenzene
2.754 33.6808
68.07396
TIFF
*.tif
Windows AVI Movie *.avi
ChemFinder Ultra 8.0 功能简介
ChemDraw/Excel
STRUCTURE Mol_ID
Formula
1 Structure1
Br
2
Structure2
O
3 Structure3
S
4 Structure4
H N
2.35
6.67
2.35
6
5
4
3
2
1
0
PPM
ChemNMR H-1 Estimation
Protocol of the H-1 NMR Prediction:
Node
Shift Base + Inc. Comment (ppm rel. to TMS)
CH
6.67
CH
6.67
CH
6.67
CH3
2.35
((pyridin-3-yl)methyl)piperazine-2-carboxamide
Name=Structure
3-methylbenzoic acid
结构
Name=Structure
3-methylbenzoic acid
结构
O
HO
ChemNMR Enhanced
2.35
6.67
6.67
Lanes
Solvent Front Spot Enlarged spot Widened spot
Elongated spot
Origin
Struct=Name Enhanced
Ph
N
OH
OH
H
N
N
N
O
N
O
H
命名
Struct=Name Enhanced
Ph
N
OH
OH
H
N
N

N
O
N
O
H
命名
1-(4-(2,3-dihydro-2-hydroxy-1H-inden-1-ylcarbamoyl)2-hydroxy-5-phenylpentyl)-N-tert-butyl-4-
ChemNMR C-13 Estimation
24.9
127.9
138.2 127.9
138.2 138.2
24.9
24.9
127.9
140
120
100
80
60
40
20
0
PPM
Protocol of the C-13 NMR Prediction:
Node
Shift
Base + Inc. Comment (ppm rel. to TMS)
软件分类
分子力学动力学程序 Amber BioMedCache GROMOS Materials Explorer 药物设计 Cache MFLineDataBase VisualCloning
图形界面软件 Chem3D GaussView3.0 AIM2000 NBO5.0 WebMO DLVisualize LenCrystal Orbdraw Molsuite
联想Cluser
联想icluster解决方案 深腾1800(4节点) 深腾1800(8节点) 深腾1800(12节点) 深腾1800(16节点)
Chemoffice 2004
ChemDraw Ultra 8.0
Chem3D Ultra 8.0
ChemFinder Ultra 8.0
ChemDraw Ultra 8.0 功能简介
Structure1
O
37 C7H12 96.17018
Molecular Orbitals
HOMO
Benzene
LUMO
Enhanced Graphics
Solvent Accessible Surface
Enhanced Graphics
Depth Fading
Enhanced Graphics
Perspective
Gaussian Interface
B3P86
ZINDO
B1B96
G1
B1LYP
G2
MP2
G961LYP
MP4
BHandH
MPW1PW91 BhandHLYP
QCISD
CBS-4
CASSCF
CBS-Q
Gaussian Interface
Properties
SCF Energy RMS Force Dipole Charges Electron Density Molecular Surfaces Spin Density Hyperfine Coupling Constants Polarizabilities Ionization Potential
1-benzene 1 -C 1 -C 1 -C general corrections 1-benzene 1 -C 1 -C 1 -C general corrections 1-benzene 1 -C 1 -C 1 -C general corrections 1-benzene 1 -C 1 -C 1 -C general corrections 1-benzene 1 -C 1 -C 1 -C general corrections 1-benzene 1 -C 1 -C 1 -C general corrections aliphatic 1 alpha -1:C*C*C*C*C*C*1 2 delta -C general corrections aliphatic 1 alpha -1:C*C*C*C*C*C*1 2 delta -C general corrections aliphatic 1 alpha -1:C*C*C*C*C*C*1 2 delta -C general corrections
O
O
OH
OH
Fe
2-propanone 2 moles
4-hydroxy-methyl-2-pentanone 1 mole
ChemDraw Ultra 8.0 的新增功能
• Floating Periodic Table • Floating Character Map • Mass Fragmentation Tool • Structure Perspective Tool • Enhanced Graphics • TLC Plate Tool • Struct=Name Enhanced • ChemNMR Enhanced
Furan
0.5938 18.6344
84.13956
Thiophene
1.9598 25.0777
67.0892
Pyrrole
0.443 20.8798
70.1329
Cyclopentane
2.28 23.005
ChemFinder
STRUCTURE Mol_ID Formula MolWeight
数据库搜索 ChemDinder MFLineDataBase TAPP
质谱软件 NIST/EPA/NIH Mass Spectral Database 其它. COSMOtherm HASL NLREG Cenehubter EQs4win PRO-II icroModel
硬件
IBM小型机
Gaussian03 forIBM小型机 RS600044P270-1 RS600044P270-2 RS/6000Model 270 P系列620 P系列630-1 P系列630-2 P系列650
(Proterins) Inputs *.xyz
Bitmap
*.bmp
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GIF Compressed
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JPEG Compressed