CAS No.: 6159-56-4 — Vasicine (鸭嘴花碱)

1. Primary Information

English name:	Vasicine
CAS No.:	6159-56-4
Molecular formula:	C₁₁H₁₂N₂O
Molecular weight:	188.23 g/mol
SMILES:	C1CN2CC3=CC=CC=C3N=C2C1O
Structural class:
Other identifiers:	peganine peganine hydrochloride dihydrate vasicine vasicine hydrochloride, (R)-isomer vasicine monohydrochloride, (R)-isomer

2. Suppliers & Pricing

Supplier

Pack size

Purity

Price (CNY)

Storage conditions

Lead time

Notes

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 28 0 1 0 0 0 0 0999 V2000 -2.9924 1.4029 -1.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 -0.9247 0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2098 1.2541 0.2107 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 -1.5154 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3791 -0.4041 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 0.9106 0.2582 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2162 0.4410 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 -1.6670 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 -0.7493 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 0.6443 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 -1.2910 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 1.4578 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6342 -0.4654 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 0.9061 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5796 -2.4427 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 -1.7102 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3986 -0.4355 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 -0.5393 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7907 1.6851 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -2.1159 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 -2.4652 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 -2.3595 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9946 0.6617 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 2.5306 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 -0.8918 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3512 1.5481 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 23 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-ol

4.2 InChI

InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2

4.3 InChIKey

YIICVSCAKJMMDJ-UHFFFAOYSA-N

4.4 Canonical SMILES

C1CN2CC3=CC=CC=C3N=C2C1O

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)