CAS号:43043-74-9-去氧紫草素 - Deoxyshikonin-科华智慧

1. 主信息

英文名:	Deoxyshikonin
中文名:	去氧紫草素
CAS编号:	43043-74-9
化学分子式：	C₁₆H₁₆O₄
化学分子量：	272.29 g/mol
SMILES：	CC(=CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C
来源：	软紫草紫草
结构类型：	醌类
其它名称或标识：	deoxyshikonin

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%	640	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1200	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 36 37 0 0 0 0 0 0 0999 V2000 0.6227 1.6223 -0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 3.0839 -0.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4132 -1.5655 0.3556 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 -2.8909 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 -0.7633 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5913 -0.7328 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 0.6572 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8511 -0.7230 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 -0.5177 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 0.6053 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 -1.8492 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 -1.8310 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1486 1.8989 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6348 -0.4538 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3267 -0.8660 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 1.9597 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2355 0.1158 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2666 0.7859 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7023 -0.0958 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8202 1.5602 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -1.6780 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 0.0612 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 0.1839 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 -1.5542 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 -2.8277 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 -1.8942 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0271 2.9203 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3380 0.8447 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9973 0.3486 -0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9557 -1.1606 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2938 0.3639 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 2.0030 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 2.1198 -0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 1.7251 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 2.9345 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8792 -2.3698 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 35 1 0 0 0 0 3 14 1 0 0 0 0 3 36 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione

4.2 InChl

InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3

4.3 InChlKey

VOMDIEGPEURZJO-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)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 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 -1.5 0 0
M  V30 2 C 3.4641 -2 0 0
M  V30 3 C 2.59808 -1.5 0 0
M  V30 4 C 2.59808 -0.5 0 0
M  V30 5 C 1.73205 -7.77156e-16 0 0
M  V30 6 C 0.866025 -0.5 0 0
M  V30 7 C 0.866025 -1.5 0 0
M  V30 8 C 1.88738e-15 -2 0 0
M  V30 9 O 1.77636e-15 -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 -3.33067e-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 -2.27596e-15 1 0 0
M  V30 18 O -1.73205 1 0 0
M  V30 19 O -1.73205 -3 0 0
M  V30 20 C 3.4641 -3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 20
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 16
M  V30 8 2 6 7
M  V30 9 1 7 8
M  V30 10 2 8 9
M  V30 11 1 8 10
M  V30 12 1 10 15
M  V30 13 2 10 11
M  V30 14 1 11 12
M  V30 15 1 11 19
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 14 18
M  V30 20 1 15 16
M  V30 21 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
北五味子	Schisandrae Chinensis Fructus	-
红花五味子	Redflower Magnoliavine	Schisandra rubriflora
华中五味子	Orange Magnoliavine	Schisandra sphenanthera
加紫草	Common Arnebia	Arnebia guttata
土荆皮	Pseudolaricis Cortex	-
五味子	Chinese Magnoliavine Equivalent plant: Schisandra	Schisandra chinensis
新藏假紫草	Sinkiang-Tibet Arnebia	Arnebia euchroma
紫草	Arnebia Root Gromwell Root	Radix Arnebiae seu Lithospermi

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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