CAS No.: 114-49-8 — Scopolamine hydrobromide (氢溴酸东莨菪碱)

1. Primary Information

English name:	Scopolamine hydrobromide
CAS No.:	114-49-8
Molecular formula:	C₁₇H₂₁NO₄.BRH
Molecular weight:	384.3 g/mol
SMILES:	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.Br
Structural class:
Other identifiers:	Boro Scopol Boro-Scopol Hyoscine Isopto Hyoscine Kwells

2. Suppliers & Pricing

Supplier

Pack size

Purity

Price (CNY)

Storage conditions

Lead time

Notes

3. Structures

3.1 2D structure

3.2 3D structure

Coming soon

4. International Nomenclature & Identifiers

4.1 IUPAC Name

[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;hydrobromide

4.2 InChI

InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11?,12-,13-,14+,15-,16+;/m1./s1

4.3 InChIKey

WTGQALLALWYDJH-WYHSTMEOSA-N

4.4 Canonical SMILES

CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.Br

4.5 Isomeric SMILES

CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.Br

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.26073 -2.18365 0 0
M  V30 2 N 1.01151 -1.75199 0 0
M  V30 3 C -0.148489 -1.9825 0 0
M  V30 4 C 0.529459 -2.71319 0 0
M  V30 5 C 1.5235 -2.63877 0 0
M  V30 6 C 2.08496 -1.81512 0 0
M  V30 7 C 1.79133 -0.862543 0 0
M  V30 8 C 0.863307 -0.498431 0 0
M  V30 9 C 5.53346e-17 -0.996862 0 0
M  V30 10 O 0 -0 0 0
M  V30 11 O 2.02191 -3.50205 0 0
M  V30 12 C 2.88518 -4.00046 0 0
M  V30 13 O 2.88518 -4.99728 0 0
M  V30 14 C 3.74845 -3.50205 0 0
M  V30 15 C 4.61172 -4.00046 0 0
M  V30 16 O 4.61172 -4.99728 0 0
M  V30 17 C 3.74845 -2.50523 0 0
M  V30 18 C 2.88518 -2.00682 0 0
M  V30 19 C 2.88518 -1.01 0 0
M  V30 20 C 3.61942 -0.783511 0 0
M  V30 21 C 4.25429 -1.21636 0 0
M  V30 22 C 4.31171 -1.98259 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 9
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 11
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 10
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 11 12
M  V30 15 2 12 13
M  V30 16 1 12 14
M  V30 17 1 14 15
M  V30 18 1 14 17
M  V30 19 1 15 16
M  V30 20 1 17 22
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 2 19 20
M  V30 24 1 20 21
M  V30 25 2 21 22
M  V30 END BOND
M  V30 END CTAB
M  END

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)