CAS号:24502-78-1-乙酰紫草素 - (R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetate-科华智慧

1. 主信息

英文名:	(R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetate
中文名:	乙酰紫草素
CAS编号:	24502-78-1
化学分子式：	C₁₈H₁₈O₆
化学分子量：	330.3 g/mol
SMILES：	CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C
来源：	软紫草
结构类型：	醌类
其它名称或标识：	(1R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-methyl-3-penten-1-yl acetate acetylshikonin acetylshikonin, (+-)-isomer acetylshikonin, (R)-isomer acetylshikonin, (S)-isomer

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	20mg	HPLC≥98%	768	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 42 43 0 1 0 0 0 0 0999 V2000 2.7224 -1.5483 0.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 0.1920 1.7991 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4995 0.6718 2.9998 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7428 -0.8901 -2.8077 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 -0.4422 -1.7478 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 -3.1003 -0.7688 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3888 -0.5129 -0.3508 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8962 -0.4390 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 0.8038 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3318 0.0272 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 -0.0516 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 -0.2538 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2528 -0.7052 -1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 -0.6350 -1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 1.9738 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0749 0.3875 1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3824 -0.1752 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 3.0998 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4661 0.4649 1.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1184 0.1842 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2896 -2.8007 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 4.2335 -1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5323 3.2982 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -3.7822 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 -0.7840 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 0.6591 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8895 0.9918 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7967 -0.9833 -2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 1.8772 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0492 0.7432 2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2025 0.2466 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1304 4.0295 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 5.1569 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 4.3948 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 3.1257 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 4.3330 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9987 2.6772 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 0.6100 2.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 -0.6835 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2675 -3.5086 2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -3.8036 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3597 -4.7810 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 21 1 0 0 0 0 2 11 2 0 0 0 0 3 16 1 0 0 0 0 3 38 1 0 0 0 0 4 14 2 0 0 0 0 5 17 1 0 0 0 0 5 39 1 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 24 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate

4.2 InChl

InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m1/s1

4.3 InChlKey

WNFXUXZJJKTDOZ-OAHLLOKOSA-N

4.4 Canonical SMILES

CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C

4.5 lsomeric SMILES

CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 1.5 0 0
M  V30 2 C 3.4641 1 0 0
M  V30 3 C 2.59808 1.5 0 0
M  V30 4 C 1.73205 1 0 0
M  V30 5 C 1.73205 -2.22045e-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 6.66134e-16 -2 0 0
M  V30 9 O 4.44089e-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-15 0 0
M  V30 15 C -0.866025 -0.5 0 0
M  V30 16 C 0 -0 0 0
M  V30 17 O -1.33227e-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 O 2.59808 -0.5 0 0
M  V30 21 C 2.59808 -1.5 0 0
M  V30 22 O 1.73205 -2 0 0
M  V30 23 C 3.4641 -2 0 0
M  V30 24 C 3.4641 -6.66134e-16 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 24
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 5 20
M  V30 8 1 6 16
M  V30 9 2 6 7
M  V30 10 1 7 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 1 11 19
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 14 18
M  V30 21 1 15 16
M  V30 22 2 16 17
M  V30 23 1 20 21
M  V30 24 2 21 22
M  V30 25 1 21 23
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