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Chemical Drawing IUPAC Nomenclature

3-methoxy-17-(prop-2-en-1-yl)-5a-7,
8-didehydro-4,
5-epoxymorphinan-6a-ol

NMR Prediction Analytical Data Processing

CNMR
13

2D NMR

1
HNMR

Draw molecular structures, Generate systematic names for

schema, reactions, and more your drawn structure
• Draw chemical structures including organics, • Generate chemical names for structures according
biological molecules, organometallics, and polymers to IUPAC rules

• Advanced structure drawing is available including • Support for naming organic, biochemical, and
biotransformation maps, Lewis Structures, Markush inorganic structures
structures, and more • Generate names in English, German or French
• Create comprehensive reports and publication ready
figures

CH3 Molecular Formula: C20H23NO3

Formula Weight: 325.40152
O Composition: C(73.82%) H(7.12%)
Draw Chemical Structure N(4.30%) O(14.75%)
Molar Refractivity: 91.88 ± 0.4 cm3 Calculate Molecular
Molar Volume: 250.3 ± 5.0 cm3
O H Parachor: 690.1 ± 6.0 cm3 Properties
S Index of Refraction: 1.655 ± 0.03
R RR N Surface Tension: 57.8 ± 5.0 dyne/cm
Display Sterodescriptors CH2 Density: 1.30 ± 0.1 g/cm3
Dielectric Constant: Not available
HO S Polarizability: 36.42 ± 0.5 10-24cm3
RDBE: 10
3-methoxy-17-(prop-2-en-1-yl)-5a-7,8-didehydro-4, Monoisotopic Mass: 325.167794 Da
5-epoxymorphinan-6a-ol Nominal Mass: 325 Da
Generate: Average Mass: 325.4015 Da
COc1ccc2C[C@H]3N(CC[C@@]45[C@H]3C=C[C@H] M+: 325.167245 Da
(O)[C@@H]4Oc1c25)CC=C M-: 325.168342 Da
• IUPAC Name [M+H]+: 326.17507 Da
InChI=1S/C20H23NO3/c1-3-9-21-10-8-20-13-5-6-15(22) [M+H]-: 326.176167 Da
• SMILES Notation 19(20)24-18-16(23-2)7-4-12(17(18)20)11-14(13)21/h3-7,
13-15,19,22H,1,8-11H2,2H3/t13-,14+,15-,19-,20-/m0/s1
[M-H]+:
[M-H]-:
324.15942 Da
324.160517 Da
• InChI String
 Predict 1H and 13
C NMR spectra from your structure

• Calculate NMR chemical O

shifts and scalar coupling N

NH
O
constants for 1H, 13
C, 15
N, 19
F, HO P O N N NH2
O
and 31
P nuclei OH

• Predict 2D NMR spectra OH F

(HSQC, HSQC-TOCSY, HMBC,

COSY, and more)
13
C NMR
• Verify the match between a
structure and experimental
NMR data set

• Calculate the most accurate

NMR signals with neural
network and HOSE code 1
H NMR
algorithms

Process, interpret, analyze, and review all analytical data in one interface

• Import and process data from Cl 3

13 5
1
virtually all major instrument
6 2
14 Cl
vendors 23 O
4
O19

22 7 17 20
9 8
• Conveniently work with any H3C O CH3
25 O 18 21
24
11 10
analytical technique (NMR, H3 C NH CH3
1
H NMR
15 12 16
LC/UV/MS, GC, IR, Raman,
etc.) in one interface

• Easily record analyses

13
C NMR
in a report, notebook, or
manuscript using native or
customized templates Chrom

MS

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