CAS No.: 5081-51-6 — Vasicinol (鸭嘴花酚碱，鸭嘴花粉碱 )

1. Primary Information

English name:	Vasicinol
CAS No.:	5081-51-6
Molecular formula:	C₁₁H₁₂N₂O₂
Molecular weight:	204.22 g/mol
SMILES:	C1CN2CC3=C(C=CC(=C3)O)N=C2C1O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥98%	2640	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 27 29 0 1 0 0 0 0 0999 V2000 -3.4230 -1.2596 1.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 0.6747 0.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4616 0.9416 -0.0487 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -1.2913 -0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 1.6059 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 0.5384 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0225 -0.8102 -0.2341 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5662 -0.4218 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 1.6161 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9411 0.6308 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -0.7534 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 1.0999 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 -1.6309 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 0.2111 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 -1.1513 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 2.5296 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9961 1.8257 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6976 0.6374 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7330 0.6657 -1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2158 -1.5789 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 2.0752 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 2.4008 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4422 2.1636 0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3948 -1.2798 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 -2.6976 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 -1.8478 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5849 1.6402 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 24 1 0 0 0 0 2 14 1 0 0 0 0 2 27 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-3,7-diol

4.2 InChI

InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2/t10-/m0/s1

4.3 InChIKey

WEFMOGRHGUPGMA-JTQLQIEISA-N

4.4 Canonical SMILES

C1CN2CC3=C(C=CC(=C3)O)N=C2C1O

4.5 Isomeric SMILES

C1CN2CC3=C(C=CC(=C3)O)N=C2[C@H]1O

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)