CAS号:69091-17-4-β-乙酰氧基异戊酰阿卡宁 - Butanoic acid, 3-(acetyloxy)-3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (S)--科华智慧

1. 主信息

英文名:	Butanoic acid, 3-(acetyloxy)-3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (S)-
中文名:	β-乙酰氧基异戊酰阿卡宁
CAS编号:	69091-17-4
化学分子式：	C₂₃H₂₆O₈
化学分子量：	430.4 g/mol
SMILES：	CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)OC(=O)C)C
来源：	软紫草
结构类型：	醌类
其它名称或标识：	beta-acetoxyisovaleryl-shikonin beta-acetoxyisovalerylshikonin

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%	640	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 57 58 0 1 0 0 0 0 0999 V2000 1.8575 -1.0949 -0.9547 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0607 0.9599 0.8573 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 0.4083 -2.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 -0.4908 1.3314 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 1.0712 -2.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 1.0943 3.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 2.7184 -1.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7802 -0.5810 0.7828 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 1.5513 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -1.7064 -1.1549 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5266 0.4973 -1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4782 -0.6775 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 -2.9490 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9592 2.0440 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 2.7401 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 -0.0407 -1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 -0.1128 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6401 0.9027 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 -0.2707 -1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 1.3156 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3513 0.7427 -1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8014 -3.7488 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7797 1.4544 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 2.2789 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 -4.0826 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7630 2.4144 2.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6073 2.8258 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7863 -0.1022 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9907 -4.8857 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6517 -3.6603 1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1827 -0.6160 2.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5607 -2.0562 -2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 0.9612 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 -0.3567 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 -2.7245 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 -3.6121 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7188 1.2585 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2530 2.7622 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0446 2.5459 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 3.4984 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 2.4401 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 3.2098 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -0.6807 -2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9229 -4.0913 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 2.8464 3.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3704 3.5734 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 -5.1848 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8933 -4.2999 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 -5.7961 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4572 -4.5360 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 -3.2177 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 -2.9169 2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 -1.4474 2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 0.1767 3.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9830 -0.9521 3.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 0.4289 2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1548 2.2756 -1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 9 1 0 0 0 0 2 28 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 21 2 0 0 0 0 6 23 1 0 0 0 0 6 56 1 0 0 0 0 7 24 1 0 0 0 0 7 57 1 0 0 0 0 8 28 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 22 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 31 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-acetyloxy-3-methylbutanoate

4.2 InChl

InChI=1S/C23H26O8/c1-12(2)6-9-18(30-19(28)11-23(4,5)31-13(3)24)14-10-17(27)20-15(25)7-8-16(26)21(20)22(14)29/h6-8,10,18,25-26H,9,11H2,1-5H3/t18-/m0/s1

4.3 InChlKey

BQSAGDWOHVQNFB-SFHVURJKSA-N

4.4 Canonical SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 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 5.55112e-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 -4.44089e-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 -1.94289e-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 -3 0 0
M  V30 25 C 3.9641 -3.86603 0 0
M  V30 26 C 4.4641 -3 0 0
M  V30 27 O 2.59808 -3.5 0 0
M  V30 28 C 2.59808 -4.5 0 0
M  V30 29 O 1.73205 -5 0 0
M  V30 30 C 3.4641 -5 0 0
M  V30 31 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 31
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 26 1 23 24
M  V30 27 1 24 25
M  V30 28 1 24 26
M  V30 29 1 24 27
M  V30 30 1 27 28
M  V30 31 2 28 29
M  V30 32 1 28 30
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