CAS No.: 128915-56-0 — N-Desmethylasenapine (阿塞那平D4)

1. Primary Information

English name:	N-Desmethylasenapine
CAS No.:	128915-56-0
Molecular formula:	C₁₆H₁₄ClNO
Molecular weight:	271.74 g/mol
SMILES:	C1C2C(CN1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	25mg	-	24800	2-8°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 33 36 0 1 0 0 0 0 0999 V2000 5.0182 0.3574 1.0796 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 1.2348 -1.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4592 -3.6043 -0.3952 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 -1.4214 -0.5958 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8283 -1.3495 0.3803 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8034 -2.8630 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4852 -2.7262 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 -0.3071 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7569 -0.1602 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 1.0029 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 1.0177 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 -0.4935 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9778 -0.2060 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 2.1003 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 2.0719 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 0.6038 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8863 0.8535 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 1.8978 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5917 1.9912 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -1.3212 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 -1.3147 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4673 -3.2056 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 -3.0115 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 -3.1262 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3346 -2.6827 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3707 -4.4649 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 -1.4931 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2356 -1.0801 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 3.1068 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 2.9678 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8223 0.7862 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 2.7559 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2975 2.8152 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 27 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S,6S)-9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene

4.2 InChI

InChI=1S/C16H14ClNO/c17-10-5-6-16-12(7-10)14-9-18-8-13(14)11-3-1-2-4-15(11)19-16/h1-7,13-14,18H,8-9H2/t13-,14-/m1/s1

4.3 InChIKey

DQUCRGAOGUQHJQ-ZIAGYGMSSA-N

4.4 Canonical SMILES

C1C2C(CN1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24

4.5 Isomeric SMILES

C1[C@H]2[C@H](CN1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24

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)