CAS号:1268881-20-4-Olorinab - 1H-Cyclopropa(4,5)cyclopenta(1,2-c)pyrazole-3-carboxamide, 4,4a,5,5a-tetrahydro-N-((1S)-1-(hydroxymethyl)-2,2-dimethylpropyl)-1-(4-oxido-2-pyrazinyl)-, (4aS,5aS)--科华智慧

1. 主信息

英文名:	1H-Cyclopropa(4,5)cyclopenta(1,2-c)pyrazole-3-carboxamide, 4,4a,5,5a-tetrahydro-N-((1S)-1-(hydroxymethyl)-2,2-dimethylpropyl)-1-(4-oxido-2-pyrazinyl)-, (4aS,5aS)-
中文名:	Olorinab
CAS编号:	1268881-20-4
化学分子式：	C₁₈H₂₃N₅O₃
化学分子量：	357.4 g/mol
SMILES：	CC(C)(C)C(CO)NC(=O)C1=NN(C2=C1CC3C2C3)C4=NC=C[N+](=C4)[O-]
来源：	合成化合物
结构类型：	-
其它名称或标识：	(2S,4S)-N-((2S)-1-hydroxy-3,3-dimethylbutan-2-yl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo(4.3.0.02,4)nona-1(6),7-diene-7-carboxamide APD371 olorinab

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	98%	720	-20℃，干燥防潮	现货	-
科华智慧	10mg	98%	1152	-20℃，干燥防潮	现货	-
科华智慧	25mg	98%	2304	-20℃，干燥防潮	现货	-
科华智慧	50mg	98%	3744	-20℃，干燥防潮	现货	-
科华智慧	100mg	98%	6000	-20℃，干燥防潮	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 49 52 0 1 0 0 0 0 0999 V2000 2.3217 -2.1883 0.1906 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1176 -0.1343 2.6701 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 4.3962 0.1250 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6479 -0.1337 0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 0.1774 0.1494 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 0.1263 0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9162 0.4744 0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1715 3.1704 0.0860 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2138 -3.8304 0.0242 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9750 -2.4874 -0.0086 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0666 -3.4520 -1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 -3.5541 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8412 -1.4630 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 -2.0739 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2892 -1.0196 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6246 0.8550 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 -1.0901 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8746 0.2245 0.2950 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4406 0.9726 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 2.1774 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2933 0.8366 1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9676 0.3252 -2.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 2.4502 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9859 0.9646 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8288 1.4665 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4978 2.8094 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -4.6098 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8122 -2.3740 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0026 -3.9824 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 -3.1977 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 -3.9671 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2554 -3.9910 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 -0.7975 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 0.9832 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 2.5428 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 1.7151 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3477 1.1172 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 0.8216 -3.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 -0.7319 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8797 0.3841 -2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3938 2.9813 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 2.5437 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 2.9821 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3700 -0.0558 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3926 1.3721 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3986 1.5716 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8639 1.1478 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2057 3.6227 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3831 0.2859 3.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 21 1 0 0 0 0 2 49 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 15 2 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 34 1 0 0 0 0 7 16 2 0 0 0 0 7 25 1 0 0 0 0 8 20 2 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M CHG 2 3 -1 8 1

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4. 国际命名与标识

4.1 IUPAC Name

(2S,4S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

4.2 InChl

InChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13+/m0/s1

4.3 InChlKey

ACSQLTBPYZSGBA-GMXVVIOVSA-N

4.4 Canonical SMILES

CC(C)(C)C(CO)NC(=O)C1=NN(C2=C1CC3C2C3)C4=NC=C[N+](=C4)[O-]

4.5 lsomeric SMILES

CC(C)(C)[C@@H](CO)NC(=O)C1=NN(C2=C1C[C@H]3[C@@H]2C3)C4=NC=C[N+](=C4)[O-]

4.6 SDF文件

补充中

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型