CAS号:23458-02-8-紫花前胡醇 - Decursinol-科华智慧

1. 主信息

英文名:	Decursinol
中文名:	紫花前胡醇
CAS编号:	23458-02-8
化学分子式：	C₁₄H₁₄O₄
化学分子量：	246.26 g/mol
SMILES：	CC1(C(CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C
来源：	-
结构类型：	-
其它名称或标识：	2-butenoic acid, 2-methyl-, (7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-7-yl ester, (2Z)- 2H,6H-benzo(1,2-b:5,4-b')dipyran-2-one, 7,8-dihydro-7-hydroxy-8,8-dimethyl-, (S)- decursin decursinol decursinol angelate

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	5mg	HPLC≥98%	1728	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 32 34 0 1 0 0 0 0 0999 V2000 1.9439 -1.2345 -0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 0.9321 -1.6563 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -1.2224 -0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0852 -1.2441 -0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 -0.6088 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 0.8575 -0.2279 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0818 1.6780 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 0.9059 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8047 -0.4819 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2876 -1.4551 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 -0.7250 1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 1.5840 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 -1.1805 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 0.8892 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 -0.4845 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9242 1.5525 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0520 0.8476 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0412 -0.6099 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1999 1.3224 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2278 1.9355 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0037 2.6107 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 -1.4958 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 -2.4940 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 -1.0586 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 -0.2243 2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 -0.2978 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 -1.7749 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4326 2.6601 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 -2.2552 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 0.4373 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9549 2.6238 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0184 1.3354 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 30 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one

4.2 InChl

InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m0/s1

4.3 InChlKey

BGXFQDFSVDZUIW-LBPRGKRZSA-N

4.4 Canonical SMILES

CC1(C(CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C

4.5 lsomeric SMILES

CC1([C@H](CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 20 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.58895 0.465926 0 0
M  V30 2 C 4.33013 -0.5 0 0
M  V30 3 C 4.33013 -1.5 0 0
M  V30 4 C 3.4641 -2 0 0
M  V30 5 C 2.59808 -1.5 0 0
M  V30 6 C 2.59808 -0.5 0 0
M  V30 7 O 3.4641 4.44089e-16 0 0
M  V30 8 C 1.73205 -2.77556e-16 0 0
M  V30 9 C 0.866025 -0.5 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 2.22045e-16 -2 0 0
M  V30 13 C -0.866025 -1.5 0 0
M  V30 14 C -0.866025 -0.5 0 0
M  V30 15 O -1.73205 2.77556e-16 0 0
M  V30 16 O 0 -0 0 0
M  V30 17 O 5.19615 -2 0 0
M  V30 18 C 5.12348 -1.10876 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 2 18
M  V30 5 1 3 4
M  V30 6 1 3 17
M  V30 7 1 4 5
M  V30 8 1 5 11
M  V30 9 2 5 6
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 2 8 9
M  V30 13 1 9 16
M  V30 14 1 9 10
M  V30 15 2 10 11
M  V30 16 1 10 12
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 14 16
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