CAS号:24159-07-7-常山碱（常山乙素） - 3-(3-(3-Hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one-科华智慧

1. 主信息

英文名:	3-(3-(3-Hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one
中文名:	常山碱（常山乙素）
CAS编号:	24159-07-7
化学分子式：	C₁₆H₁₉N₃O₃
化学分子量：	301.34 g/mol
SMILES：	C1CC(C(NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O
来源：	-
结构类型：	-
其它名称或标识：	febrifugine isofebrifugine

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	1440	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2400	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 41 43 0 1 0 0 0 0 0999 V2000 -2.5253 -1.4073 -0.9487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 1.5942 1.2152 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 -0.7012 -1.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7509 0.4756 -0.3738 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 1.3408 -0.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 1.6707 0.7756 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 0.5215 0.2359 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7957 -0.8854 0.3515 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7292 -1.8375 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1352 -1.8096 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6571 -0.3791 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 1.4617 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 1.6295 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 1.9149 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5063 0.0196 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 2.0783 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 -0.4860 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5644 0.3606 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 -1.7856 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7773 -0.1169 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4281 -2.2455 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -1.4131 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5117 0.9422 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8395 -0.8522 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7781 -1.5453 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3433 -2.8624 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1347 -2.2837 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8107 -2.3999 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6369 -0.3858 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8111 0.0476 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6829 0.1244 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4431 1.0887 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9818 2.4615 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 -1.4092 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 1.4866 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 3.0011 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 3.0968 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -2.4495 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3967 0.5202 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7649 -3.2537 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1506 -1.7732 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 34 1 0 0 0 0 2 13 2 0 0 0 0 3 15 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 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 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one

4.2 InChl

InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2

4.3 InChlKey

FWVHWDSCPKXMDB-UHFFFAOYSA-N

4.4 Canonical SMILES

C1CC(C(NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 8.88178e-16 0 0
M  V30 2 C 4.33013 -0.5 0 0
M  V30 3 C 3.4641 1.33227e-15 0 0
M  V30 4 C 3.4641 1 0 0
M  V30 5 N 4.33013 1.5 0 0
M  V30 6 C 5.19615 1 0 0
M  V30 7 C 2.59808 1.5 0 0
M  V30 8 C 1.73205 1 0 0
M  V30 9 O 0.866025 1.5 0 0
M  V30 10 C 1.73205 7.77156e-16 0 0
M  V30 11 N 0.866025 -0.5 0 0
M  V30 12 C 0.866025 -1.5 0 0
M  V30 13 N 2.22045e-15 -2 0 0
M  V30 14 C -0.866025 -1.5 0 0
M  V30 15 C -1.73205 -2 0 0
M  V30 16 C -2.59808 -1.5 0 0
M  V30 17 C -2.59808 -0.5 0 0
M  V30 18 C -1.73205 -2.22045e-15 0 0
M  V30 19 C -0.866025 -0.5 0 0
M  V30 20 C -0 -0 0 0
M  V30 21 O -2.10942e-15 1 0 0
M  V30 22 O 2.59808 -0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 22
M  V30 6 1 4 5
M  V30 7 1 4 7
M  V30 8 1 5 6
M  V30 9 1 7 8
M  V30 10 2 8 9
M  V30 11 1 8 10
M  V30 12 1 10 11
M  V30 13 1 11 20
M  V30 14 1 11 12
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 1 14 19
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 19 20
M  V30 24 2 20 21
M  V30 END BOND
M  V30 END CTAB
M  END

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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
白花射干	Vesper Iris	Iris dichotoma

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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