CAS No.: 67920-52-9 — Sodium 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate (丹参素钠)

1. Primary Information

English name:	Sodium 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
CAS No.:	67920-52-9
Molecular formula:	C₉H₉NAO₅
Molecular weight:	220.15 g/mol
SMILES:	C1=CC(=C(C=C1CC(C(=O)[O-])O)O)O.[Na+]
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	100	Buy now	2-8℃	in stock	-
Kehua Intelligence	200mg	HPLC≥98%	960	Buy now	2-8℃	in stock	-
Kehua Intelligence	250mg	≥98%	320	Buy now	2-8℃	in stock	-
Kehua Intelligence	1g	≥98%	576	Buy now	2-8℃	in stock	-
Kehua Intelligence	5g	≥98%	1280	Buy now	2-8℃	in stock	-
Kehua Intelligence	25g	≥98%	2880	Buy now	2-8℃	in stock	-
Kehua Intelligence	100g	≥98%	7840	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

Coming soon

4. International Nomenclature & Identifiers

4.1 IUPAC Name

sodium;3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate

4.2 InChI

InChI=1S/C9H10O5.Na/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14;/h1-3,8,10-12H,4H2,(H,13,14);/q;+1/p-1

4.3 InChIKey

ZMMKVDBZTXUHFO-UHFFFAOYSA-M

4.4 Canonical SMILES

C1=CC(=C(C=C1CC(C(=O)[O-])O)O)O.[Na+]

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.23205 -3.5 0 0
M  V30 2 C 1.36603 -3 0 0
M  V30 3 C 1.36603 -2 0 0
M  V30 4 C 2.23205 -1.5 0 0
M  V30 5 C 3.09808 -2 0 0
M  V30 6 C 3.09808 -3 0 0
M  V30 7 C 3.9641 -3.5 0 0
M  V30 8 C 3.9641 -4.5 0 0
M  V30 9 C 3.09808 -5 0 0
M  V30 10 O 2.23205 -4.5 0 0
M  V30 11 O 3.09808 -6 0 0 CHG=-1
M  V30 12 O 4.83013 -5 0 0
M  V30 13 O 2.23205 -0.5 0 0
M  V30 14 O 0.5 -1.5 0 0
M  V30 15 Na 5.83013 -0.5 0 0 CHG=1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 14
M  V30 6 1 4 5
M  V30 7 1 4 13
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 12
M  V30 13 2 9 10
M  V30 14 1 9 11
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)