Dihydrolycorine

C16H19NO4CAS 6271-21-2289.33 g/mol

Open in Covalent MOL file
NOHHOOO
AcetalAlcoholEtherTertiary amine

Properties

Molecular formula
C16H19NO4
Molar mass
289.33 g/mol
Exact mass
289.1314 Da
logP
0.83Crippen estimate
Polar surface area
62.2 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
0
Stereocentres
S, R, R, S, Sin SMILES atom order

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
6271-21-2
SMILES
C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2[C@H]1C[C@@H]([C@H]5O)O)OCO4
InChIKey
VJILFEGOWCJNIK-MGRBZGILSA-N
InChI
InChI=1S/C16H19NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h4-5,8,11,14-16,18-19H,1-3,6-7H2/t8-,11+,14+,15-,16-/m1/s1
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.71 (s, 1H), 6.66 (s, 1H), 6.57 (s, 2H), 4.61 (t, J = 7.0 Hz, 1H), 4.26 (q, J = 7.0 Hz, 1H), 4.13 (s, 2H), 3.22 (m, J = 7.0 Hz, 1H), 3.22 (m, J = 7.0 Hz, 1H), 2.87 (t, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 2.00 (br s, 1H), 1.79 (t, J = 7.0 Hz, 2H), 1.68 (m, J = 7.0 Hz, 2H), 1.68 (m, J = 7.0 Hz, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 143.6, 142.9, 140.4, 134.5, 113.6, 113.0, 109.8, 82.1, 81.4, 73.9, 56.7, 56.0, 52.1, 44.8, 37.9, 30.8.
[M + H]+
[M + H]+ Calcd for C16H20NO4 290.1387
[M + Na]+
[M + Na]+ Calcd for C16H19NNaO4 312.1206
[M − H]−
[M − H]− Calcd for C16H18NO4 288.1241
Elemental analysis
Anal. Calcd for C16H19NO4: C, 66.42; H, 6.62; N, 4.84.

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Work with Dihydrolycorine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Lycorine476-28-847 % similar Lycorine hydrochloride2188-68-345 % similar Chelidonine476-32-436 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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