CAS No.: 38821-53-3 — Cephradine (头孢拉定)

1. Primary Information

English name:	Cephradine
CAS No.:	38821-53-3
Molecular formula:	C₁₆H₁₉N₃O₄S
Molecular weight:	349.4 g/mol
SMILES:	CC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O
Structural class:
Other identifiers:	Anspor Cefradine Cephradine Cephradine Dihydrate Cephradine, Non Stoichiometric Hydrate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥93%	120	2-8℃	in stock	-
Kehua Intelligence	1g	93%(HPLC)	184	2-8℃	in stock	-
Kehua Intelligence	5g	93%(HPLC)	480	2-8℃	in stock	-
Kehua Intelligence	25g	93%(HPLC)	1040	2-8℃	in stock	-
Kehua Intelligence	100g	93%(HPLC)	2800	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 43 45 0 1 0 0 0 0 0999 V2000 0.4109 -1.2939 0.9573 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 2.5613 -0.7717 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 2.0647 1.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0766 -0.0757 -2.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4210 0.4950 -0.2994 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 0.4886 0.3508 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 1.4166 -0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0539 2.4345 -0.3384 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 0.2660 1.3367 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5787 1.5477 0.7852 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8910 1.7236 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 -0.4146 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 -2.2813 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -1.7062 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8998 1.6910 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9848 1.4828 -0.6266 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2324 -2.7482 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3832 0.0571 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 0.0663 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0102 -0.3810 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3741 -0.7628 -1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8295 -2.1933 -1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4656 -1.8111 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3844 -2.6271 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 0.3610 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 2.3360 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 1.0983 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 -3.2750 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -2.3931 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 1.7258 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1425 -2.3431 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8640 -3.5433 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 -3.1929 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8716 0.2376 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 -0.2741 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9638 -0.4053 -2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4112 2.3130 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8357 2.2860 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9819 -2.8387 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5969 -2.3359 -2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8783 -2.1896 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7325 -3.6520 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 0.2282 -2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 43 1 0 0 0 0 5 18 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 16 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

4.2 InChI

InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1

4.3 InChIKey

RDLPVSKMFDYCOR-UEKVPHQBSA-N

4.4 Canonical SMILES

CC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O

4.5 Isomeric SMILES

CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O

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)