CAS号:24502-79-2-β,β-二甲基丙烯酰紫草素 - beta,beta-Dimethylacrylshikonin-科华智慧

1. 主信息

英文名:	beta,beta-Dimethylacrylshikonin
中文名:	β,β-二甲基丙烯酰紫草素
CAS编号:	24502-79-2
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：	-

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 49 50 0 1 0 0 0 0 0999 V2000 1.9603 -0.0266 -0.1039 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 1.3659 1.2636 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2755 1.4862 2.8014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 -1.0255 -2.6226 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1612 -0.9821 -1.1999 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -1.9903 -1.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 0.7322 -1.0598 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2303 0.4262 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 2.2207 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 0.5244 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8657 0.8172 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0345 -0.0998 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -0.1716 -1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3842 -0.4775 -1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0205 2.5416 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9319 0.8775 1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3951 -0.3713 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0202 2.6318 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2883 0.6055 1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0183 -0.0176 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 -1.3823 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4505 2.9570 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7507 2.4136 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 -1.9851 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 -3.2028 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0185 -3.6898 2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 -4.1775 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5679 0.4164 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 2.6359 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 2.7902 -1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4928 -0.4560 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 2.6988 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7835 0.8761 2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0741 -0.2257 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5919 3.1195 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1076 2.1358 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7632 3.8678 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 3.3416 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4321 1.6489 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 2.0793 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 -1.3544 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 1.6277 2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6342 -1.1879 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 -4.6233 2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 -2.9679 2.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0559 -3.8742 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 -3.7415 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 -5.0289 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 -4.5555 -0.5211 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

[(1R)-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-/m1/s1

4.3 InChlKey

BATBOVZTQBLKIL-QGZVFWFLSA-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
滇紫草	Paniculate Onosma	Onosma paniculatum
加紫草	Common Arnebia	Arnebia guttata
土荆皮	Pseudolaricis Cortex	-
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