CAS号:32434-44-9-异常山碱(常山甲素,合成带消旋体) - 3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]quinazolin-4-one-科华智慧

1. 主信息

英文名:	3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]quinazolin-4-one
中文名:	异常山碱(常山甲素,合成带消旋体)
CAS编号:	32434-44-9
化学分子式：	C₁₆H₁₉N₃O₃
化学分子量：	301.34 g/mol
SMILES：	C1CC2C(CC(O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1
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≥95%	1280	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥95%	1920	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 44 0 1 0 0 0 0 0999 V2000 1.5654 -0.3757 0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 1.5506 -1.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 -0.7686 1.8225 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2993 0.3679 -0.8281 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8495 1.1782 0.5418 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.6922 -0.9822 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8309 0.2773 0.5584 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8337 -0.8559 0.7853 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9481 1.4741 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 1.0646 0.2943 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2075 -2.1754 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7157 -1.9662 -1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8079 -0.9024 -1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 1.6030 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4089 -0.0225 0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 1.9633 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 -0.3702 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 0.5016 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3688 -1.5482 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4635 0.1734 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5852 -1.8600 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1321 -1.0011 -0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6904 0.2020 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7054 -1.0292 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8848 1.5734 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3302 2.4205 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 -2.8527 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 -2.6584 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0204 1.0849 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1057 -2.9114 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 -1.6676 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6806 -1.2236 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1416 -0.7653 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4482 2.6993 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 1.2490 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3953 1.5150 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 2.8849 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 -2.2302 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 0.8330 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1074 -2.7733 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0799 -1.2457 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 2 36 1 0 0 0 0 3 15 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 29 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 9 1 0 0 0 0 7 23 1 0 0 0 0 8 11 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 14 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 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-[(2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl)methyl]quinazolin-4-one

4.2 InChl

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

4.3 InChlKey

YLYLCQRQSRDSQR-UHFFFAOYSA-N

4.4 Canonical SMILES

C1CC2C(CC(O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.866025 -0.5 0 0
M  V30 2 C 1.73205 -1.91513e-15 0 0
M  V30 3 C 1.73205 1 0 0
M  V30 4 C 0.866025 1.5 0 0
M  V30 5 C 1.07394 2.47815 0 0
M  V30 6 C 2.06846 2.58268 0 0
M  V30 7 O 2.4752 1.66913 0 0
M  V30 8 C 2.93448 3.08268 0 0
M  V30 9 N 3.80051 2.58268 0 0
M  V30 10 C 4.66654 3.08268 0 0
M  V30 11 N 5.53256 2.58268 0 0
M  V30 12 C 5.53256 1.58268 0 0
M  V30 13 C 6.39859 1.08268 0 0
M  V30 14 C 6.39859 0.0826761 0 0
M  V30 15 C 5.53256 -0.417324 0 0
M  V30 16 C 4.66654 0.0826761 0 0
M  V30 17 C 4.66654 1.08268 0 0
M  V30 18 C 3.80051 1.58268 0 0
M  V30 19 O 2.93448 1.08268 0 0
M  V30 20 O 2.06846 3.58268 0 0
M  V30 21 N 5.96745e-16 1 0 0
M  V30 22 C 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 22
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 3 7
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 4 21
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 1 6 20
M  V30 12 1 8 9
M  V30 13 1 9 18
M  V30 14 1 9 10
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 1 12 17
M  V30 18 2 12 13
M  V30 19 1 13 14
M  V30 20 2 14 15
M  V30 21 1 15 16
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 2 18 19
M  V30 25 1 21 22
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

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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