CAS No.: 159717-68-7 — (S)-(-)-NBD-Pro-COCl (N-(7-硝基-2,1,3-苯并恶二唑-4-基)-L-脯氨酰氯)

1. Primary Information

English name:	(S)-(-)-NBD-Pro-COCl
CAS No.:	159717-68-7
Molecular formula:	C₁₁H₉ClN₄O₄
Molecular weight:	296.66 g/mol
SMILES:	C1CC(N(C1)C2=CC=C(C3=NON=C23)[N+](=O)[O-])C(=O)Cl
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	1040	RT	in stock	-
Kehua Intelligence	100mg	HPLC≥98%	640	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 29 31 0 1 0 0 0 0 0999 V2000 3.8737 2.8173 -0.0682 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 0.9485 -1.7096 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 -2.7470 -0.3219 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1061 2.3651 0.1966 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.7098 0.2796 -0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 -0.4533 0.2514 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.6338 -2.3398 -0.1716 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 -1.6825 -0.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8178 1.1481 0.0557 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7977 0.4523 0.6168 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9579 -0.4825 0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -1.7073 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 -1.8302 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 -0.1004 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 1.3112 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 -1.0129 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 1.2369 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 -0.5952 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 1.6436 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 0.7486 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 1.0600 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8989 -0.7668 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 -0.0511 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 -1.5314 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 -2.6064 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8531 -2.2911 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8582 -2.4392 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 2.0303 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 2.7077 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 16 2 0 0 0 0 8 18 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 29 1 0 0 0 0 M CHG 2 4 -1 9 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S)-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-2-carbonyl chloride

4.2 InChI

InChI=1S/C11H9ClN4O4/c12-11(17)8-2-1-5-15(8)6-3-4-7(16(18)19)10-9(6)13-20-14-10/h3-4,8H,1-2,5H2/t8-/m0/s1

4.3 InChIKey

XBQYXPYABMCADZ-QMMMGPOBSA-N

4.4 Canonical SMILES

C1CC(N(C1)C2=CC=C(C3=NON=C23)[N+](=O)[O-])C(=O)Cl

4.5 Isomeric SMILES

C1C[C@H](N(C1)C2=CC=C(C3=NON=C23)[N+](=O)[O-])C(=O)Cl

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)