CAS No.: 5747-48-8 — Norquetiapine (N-去[2-(2-羟基乙氧基)乙基]喹硫平)

1. Primary Information

English name:	Norquetiapine
CAS No.:	5747-48-8
Molecular formula:	C₁₇H₁₇N₃S
Molecular weight:	295.4 g/mol
SMILES:	C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42
Structural class:
Other identifiers:	norquetiapine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	345	-20℃	in stock	-
Kehua Intelligence	50mg	95%	224	-20℃	in stock	-
Kehua Intelligence	250mg	95%	384	-20℃	in stock	-
Kehua Intelligence	1g	95%	960	-20℃	in stock	-
Kehua Intelligence	5g	95%	3600	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 38 41 0 0 0 0 0 0 0999 V2000 -1.6989 -0.9477 1.8155 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 0.8490 0.3222 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6575 1.2920 0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 1.4204 0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3468 2.1772 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7776 0.0034 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7079 2.0624 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1266 -0.0501 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 0.5001 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3016 -0.9461 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6368 -1.6923 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 1.1929 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0861 -1.5722 -1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 0.2284 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 -3.0631 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 -2.9351 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4225 2.0590 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -3.6800 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 0.1383 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8018 1.9612 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5298 1.0023 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 2.7849 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 2.6954 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4171 -1.0161 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 0.4380 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 1.5932 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1141 3.0660 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 -0.5981 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -0.6002 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 1.2144 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -1.0098 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4935 -3.6656 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 -3.4161 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8722 2.8279 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 -4.7421 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4650 -0.6097 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3068 2.6391 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6038 0.9258 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 30 1 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

6-piperazin-1-ylbenzo[b][1,4]benzothiazepine

4.2 InChI

InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2

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)