CAS号:34539-65-6-β,β-二甲基丙烯酰阿卡宁 - Alkannin beta,beta-dimethylacrylate-科华智慧

1. 主信息

英文名:	Alkannin beta,beta-dimethylacrylate
中文名:	β,β-二甲基丙烯酰阿卡宁
CAS编号:	34539-65-6
化学分子式：	C₂₁H₂₂O₆
化学分子量：	370.4 g/mol
SMILES：	CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C
来源：	-
结构类型：	-
其它名称或标识：	arnebin I beta, beta-dimethylacrylshikonin beta, beta-dimethylacrylshikonin, (+)-isomer beta, beta-dimethylacrylshikonin, (-)-isomer DMASK

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%	480	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 49 50 0 1 0 0 0 0 0999 V2000 2.3742 0.5205 0.4761 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 0.0463 2.0684 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 0.6684 3.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0144 -0.7467 -2.8231 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4186 -0.1460 -2.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 1.4219 -1.5602 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 -0.7356 0.1019 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3590 -0.5464 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 -1.7878 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 0.0628 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -0.1291 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 -0.1423 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1644 -0.7389 -1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 -0.5550 -1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 -3.1852 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7877 0.4541 1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 0.0433 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -4.1023 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1513 0.6382 1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6780 0.4332 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 1.5133 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9223 -5.4841 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 -3.7790 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 2.7216 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6094 3.9919 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 5.1279 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5387 4.4349 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 -1.0549 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 -1.5408 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 -1.7633 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 -1.0477 -2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6916 -3.4622 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8106 0.9411 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7418 0.5785 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9165 -5.6715 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 -6.2374 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8897 -5.6171 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 -3.9821 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5191 -4.4113 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0878 -2.7401 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 2.5285 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 0.5102 3.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7559 -0.4168 -2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8308 5.7545 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1373 4.7781 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 5.7494 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 3.6348 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 4.8466 -2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 5.2152 -0.6987 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 42 1 0 0 0 0 4 14 2 0 0 0 0 5 17 1 0 0 0 0 5 43 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 28 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 29 1 0 0 0 0 9 30 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 31 1 0 0 0 0 15 18 2 0 0 0 0 15 32 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 33 1 0 0 0 0 20 34 1 0 0 0 0 21 24 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 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-methylbut-2-enoate

4.2 InChl

InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m0/s1

4.3 InChlKey

BATBOVZTQBLKIL-KRWDZBQOSA-N

4.4 Canonical SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 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 -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 -1.11022e-16 -2 0 0
M  V30 9 O -6.66134e-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 -8.88178e-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 -6.66134e-16 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 2.59808 -3.5 0 0
M  V30 26 C 4.33013 -3.5 0 0
M  V30 27 C 3.4641 -1.55431e-15 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 27
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 2 23 24
M  V30 27 1 24 25
M  V30 28 1 24 26
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