CAS号:4707-33-9-α-拉帕醌 - alpha-Lapachone-科华智慧

1. 主信息

英文名:	alpha-Lapachone
中文名:	α-拉帕醌
CAS编号:	4707-33-9
化学分子式：	C₁₅H₁₄O₃
化学分子量：	242.27 g/mol
SMILES：	CC1(CCC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C
来源：	-
结构类型：	-
其它名称或标识：	alpha lapachone alpha-lapachone

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	5mg	HPLC≥98%	2880	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 32 34 0 0 0 0 0 0 0999 V2000 -2.0677 1.0755 -0.1452 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7973 -2.7408 0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 2.5638 -0.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 0.2756 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1207 -1.0969 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 -1.8314 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6877 -0.8969 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 0.4372 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 0.1637 1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4087 1.0470 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -1.5233 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3312 1.3467 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8353 -0.6346 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 0.7495 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1201 -1.1890 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8017 1.5828 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2392 -0.3562 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 1.0274 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0609 -0.9570 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0045 -1.7165 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 -2.6464 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 -2.2884 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4000 -0.4111 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6547 -0.3116 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5998 1.1584 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2373 1.2001 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3601 0.5201 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5029 2.0462 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 -2.2649 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 2.6648 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2353 -0.7871 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9525 1.6744 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione

4.2 InChl

InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3

4.3 InChlKey

PJWHOPKRRBUSDH-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1(CCC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.8569 2.46593 0 0
M  V30 2 C 2.59808 1.5 0 0
M  V30 3 C 2.59808 0.5 0 0
M  V30 4 C 1.73205 4.44089e-16 0 0
M  V30 5 C 0.866025 0.5 0 0
M  V30 6 C 0.866025 1.5 0 0
M  V30 7 O 1.73205 2 0 0
M  V30 8 C 2.22045e-16 2 0 0
M  V30 9 O 3.33067e-16 3 0 0
M  V30 10 C -0.866025 1.5 0 0
M  V30 11 C -1.73205 2 0 0
M  V30 12 C -2.59808 1.5 0 0
M  V30 13 C -2.59808 0.5 0 0
M  V30 14 C -1.73205 -1.11022e-16 0 0
M  V30 15 C -0.866025 0.5 0 0
M  V30 16 C 0 -0 0 0
M  V30 17 O -7.77156e-16 -1 0 0
M  V30 18 C 3.39143 0.891239 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 2 18
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 16
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 2 8 9
M  V30 12 1 8 10
M  V30 13 1 10 15
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
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
柚木	Common Teak	Tectona grandis

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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