CAS No.: 486-70-4 — Lupinine (羽扇豆宁)

1. Primary Information

English name:	Lupinine
CAS No.:	486-70-4
Molecular formula:	C₁₀H₁₉NO
Molecular weight:	169.26 g/mol
SMILES:	C1CCN2CCCC(C2C1)CO
Structural class:
Other identifiers:	1S-cis-octahydro-2H-quinolizine-1-methanol epilupinine lupinine lupinine hydrochloride, (1R-trans)-isomer lupinine, (1S-cis)-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	Purity≥95%	784	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 31 32 0 1 0 0 0 0 0999 V2000 3.1005 -1.4990 0.5989 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 0.8015 0.3440 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.2849 -0.2665 -0.6059 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2439 -0.5474 -0.5653 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0940 -1.5540 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 0.7543 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 2.0514 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1206 1.0733 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5737 1.8607 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -1.2929 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 -0.1762 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 -1.2053 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5255 0.0728 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 -1.2313 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 -1.9737 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 -2.3146 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 1.0774 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0998 0.6059 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2108 2.8051 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 2.4582 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 1.4863 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3778 1.8256 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8904 1.6362 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0675 2.7989 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1433 -2.2053 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 -1.0130 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0195 0.0624 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 -0.5127 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -2.1567 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 -0.5674 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 -1.9163 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methanol

4.2 InChI

InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1

4.3 InChIKey

HDVAWXXJVMJBAR-VHSXEESVSA-N

4.4 Canonical SMILES

C1CCN2CCCC(C2C1)CO

4.5 Isomeric SMILES

C1CCN2CCC[C@H]([C@H]2C1)CO

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)