CAS号:76843-23-7-紫丹参酮甲 - Przewaquinone A-科华智慧

1. 主信息

英文名:	Przewaquinone A
中文名:	紫丹参酮甲
CAS编号:	76843-23-7
化学分子式：	C₁₉H₁₈O₄
化学分子量：	310.3 g/mol
SMILES：	CC1(CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4CO)C
来源：	-
结构类型：	-
其它名称或标识：	przewaquinone A

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%	2320	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 0 0 0 0 0 0999 V2000 2.3282 -2.2162 -0.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 2.7276 -0.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 2.3482 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6523 0.3384 1.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0817 -0.5333 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5874 0.8940 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -0.6148 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8094 1.9451 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7227 0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 1.9209 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7262 -1.4653 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5740 -0.9673 1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 0.3902 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9339 -1.8846 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2638 -0.9064 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 -2.0320 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 -1.0118 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 1.5780 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6133 0.0143 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 1.3659 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8902 -0.5822 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 -1.9434 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 0.0909 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6554 0.9827 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4912 1.1026 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8896 1.7766 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2296 2.9391 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8064 2.5451 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 2.3783 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8131 -1.3244 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 -1.2629 -2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5533 -2.5251 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1094 -0.3795 2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6606 -0.8551 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3396 -2.0192 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 -2.7897 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 -3.0343 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3126 -2.8082 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 -0.5336 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 1.0461 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 0.7769 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 18 2 0 0 0 0 3 20 2 0 0 0 0 4 23 1 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione

4.2 InChl

InChI=1S/C19H18O4/c1-19(2)7-3-4-11-13(19)6-5-12-15(11)17(22)16(21)14-10(8-20)9-23-18(12)14/h5-6,9,20H,3-4,7-8H2,1-2H3

4.3 InChlKey

CEHVTERMWMYLCP-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1(CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4CO)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 4.1913 -4.38821 0 0
M  V30 2 C 4.19101 -3.38532 0 0
M  V30 3 C 5.02841 -2.90121 0 0
M  V30 4 C 5.02813 -1.93347 0 0
M  V30 5 C 4.19046 -1.44983 0 0
M  V30 6 C 3.35306 -1.93395 0 0
M  V30 7 C 3.35333 -2.90169 0 0
M  V30 8 C 2.51534 -3.3858 0 0
M  V30 9 C 1.67708 -2.90217 0 0
M  V30 10 C 1.6768 -1.93442 0 0
M  V30 11 C 2.51479 -1.45031 0 0
M  V30 12 C 2.51452 -0.483154 0 0
M  V30 13 O 3.3829 0.0185465 0 0
M  V30 14 C 1.67625 0.000478688 0 0
M  V30 15 O 1.67597 1.00337 0 0
M  V30 16 C 0.838264 -0.483633 0 0
M  V30 17 C 0.83854 -1.45079 0 0
M  V30 18 O -0.836538 -1.45127 0 0
M  V30 19 C -0.836815 -0.484111 0 0
M  V30 20 C -0 -0 0 0
M  V30 21 C -0.000276078 0.966759 0 0
M  V30 22 O -0.782563 1.53478 0 0
M  V30 23 C 5.05704 -3.88532 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 23
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 11
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 1 10 17
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 12 14
M  V30 18 2 14 15
M  V30 19 1 14 16
M  V30 20 1 16 20
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 1 18 19
M  V30 24 2 19 20
M  V30 25 1 20 21
M  V30 26 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
丹参	root of Ligulilobe sage	Radix Salviae liguliobae
番茄	Tomato	Lycopersicon esculentum
甘西鼠尾草	Przewalsk Sage	Salvia przewalskii
桃	Peach	Prunus persica
紫丹参	Manchurian Sage	Salvia przewalskii var. mandarinorum

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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