CAS No.: 2121-12-2 — Ungeremine (石蒜碱内铵盐)

1. Primary Information

English name:	Ungeremine
CAS No.:	2121-12-2
Molecular formula:	C₁₆H₁₂NO₃+
Molecular weight:	266.27 g/mol
SMILES:	C1C[N+]2=CC3=CC4=C(C=C3C5=CC(=CC1=C52)O)OCO4
Structural class:
Other identifiers:	AT 1840 lycobetaine lycobetaine acetate ungeremine ungeremine chloride

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	98%	3208	-20℃，密闭，干燥	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 32 36 0 0 0 0 0 0 0999 V2000 -3.9541 -1.6493 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5746 0.6777 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -3.2174 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 1.7760 -0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7412 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 2.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7388 1.7621 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1265 0.3963 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 -0.5702 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5328 -0.2450 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 1.1384 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 2.1316 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 -0.8467 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -1.8438 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 -1.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 1.5021 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8929 -1.9727 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8714 -0.8239 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 0.5008 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0308 -0.6902 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 3.3130 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4474 3.3123 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 1.9249 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3488 1.9249 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1392 3.1949 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 -0.9418 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8867 -2.7504 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 -2.2863 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 2.5442 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6484 -0.8550 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6472 -0.8544 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4186 -3.1288 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 17 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 18 19 2 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 M CHG 1 4 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol

4.2 InChI

InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1

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)