CAS号:54952-43-1-紫草素（混旋） - C.I. Natural Red 20-科华智慧

1. 主信息

英文名:	C.I. Natural Red 20
中文名:	紫草素（混旋）
CAS编号:	54952-43-1
化学分子式：	C₁₆H₁₆O₅
化学分子量：	288.29 g/mol
SMILES：	CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C
来源：	软紫草密花滇紫草
结构类型：	醌类
其它名称或标识：	(+)-shikonin (+-)-shikonin (R)-(+)-shikonin 1,4-naphthalenedione, 5,8-dihydroxy-2-((1R)-1-hydroxy-4-methyl-3-penten-1-yl)- 1,4-naphthalenedione, 5,8-dihydroxy-2-((1r)-1-hydroxy-4-methyl-3-pentenyl)-

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%	192	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 37 38 0 1 0 0 0 0 0999 V2000 2.1533 0.5859 1.9445 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 1.9539 0.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 3.0291 -0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 -2.9692 0.2172 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2481 -2.0463 -0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.1424 0.7302 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5478 -0.3669 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 0.5853 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 0.6382 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2939 0.8379 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2854 -0.6449 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 -1.5898 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 -1.8228 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 0.7266 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5576 1.7493 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 -0.8196 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 -0.1516 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 1.5723 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4684 0.2906 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6544 0.0507 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8336 -1.4663 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5035 -1.1067 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3649 1.6109 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 0.0943 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6126 -2.4735 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5229 1.6540 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5654 2.4304 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5321 0.1643 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 1.5052 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8577 1.0206 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2011 0.0134 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0467 -0.7275 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2701 -2.2901 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2449 -1.5052 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7627 -1.6683 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1343 3.0449 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5985 -2.7452 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 29 1 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 36 1 0 0 0 0 4 13 2 0 0 0 0 5 16 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 14 17 2 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3

4.3 InChlKey

NEZONWMXZKDMKF-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)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 21 22 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 7.77156e-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 -1.33227e-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 3.4641 -0 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 21
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 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
土荆皮	Pseudolaricis Cortex	-
紫草	Arnebia Root Gromwell Root	Radix Arnebiae seu Lithospermi

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型