CAS号:5928-25-6-紫花前胡素 - Decursin-科华智慧

1. 主信息

英文名:	Decursin
中文名:	紫花前胡素
CAS编号:	5928-25-6
化学分子式：	C₁₉H₂₀O₅
化学分子量：	328.4 g/mol
SMILES：	CC(=CC(=O)OC1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C
来源：	防风
结构类型：	香豆素类
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	20mg	HPLC≥98%	576	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 44 46 0 1 0 0 0 0 0999 V2000 -0.4663 2.2630 -0.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 0.7782 -0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8183 0.3862 -0.1521 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -1.0085 -1.4627 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9315 -0.4956 -0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 2.1750 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 0.8551 -0.4046 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8142 -0.3512 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.1527 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2151 1.1238 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 2.3857 1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 3.3601 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -1.2574 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 1.2916 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 -1.0941 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4265 0.1798 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 -0.3464 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8324 -2.2099 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1497 -2.0070 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6372 -0.6340 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7197 -0.6661 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7924 -1.2737 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7859 -1.4981 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2387 -1.8038 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 0.8341 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 -0.5227 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 -1.2608 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 3.3359 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5681 1.6099 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1357 2.3955 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 3.4214 -0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 3.2798 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 4.3079 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1019 -2.2461 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0254 2.2777 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4343 -3.2046 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8437 -2.8345 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 -0.2656 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7309 -0.9940 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 -1.1165 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9822 -2.5686 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2686 -1.4905 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2073 -2.8980 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 -1.4436 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 17 2 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate

4.2 InChl

InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1

4.3 InChlKey

CUKSFECWKQBVED-INIZCTEOSA-N

4.4 Canonical SMILES

CC(=CC(=O)OC1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C

4.5 lsomeric SMILES

CC(=CC(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.866025 -4.5 0 0
M  V30 2 C 1.11022e-15 -4 0 0
M  V30 3 C 6.66134e-16 -3 0 0
M  V30 4 C 0.866025 -2.5 0 0
M  V30 5 O 1.73205 -3 0 0
M  V30 6 O 0.866025 -1.5 0 0
M  V30 7 C 3.88578e-16 -1 0 0
M  V30 8 C -0.866025 -1.5 0 0
M  V30 9 C -1.73205 -1 0 0
M  V30 10 C -1.73205 -1.66533e-15 0 0
M  V30 11 C -2.59808 0.5 0 0
M  V30 12 C -3.4641 -6.66134e-16 0 0
M  V30 13 C -3.4641 -1 0 0
M  V30 14 C -2.59808 -1.5 0 0
M  V30 15 C -4.33013 -1.5 0 0
M  V30 16 C -5.19615 -1 0 0
M  V30 17 C -5.19615 1.33227e-15 0 0
M  V30 18 O -6.06218 0.5 0 0
M  V30 19 O -4.33013 0.5 0 0
M  V30 20 O -0.866025 0.5 0 0
M  V30 21 C -0 -0 0 0
M  V30 22 C 1 2.55351e-15 0 0
M  V30 23 C 0.5 0.866025 0 0
M  V30 24 C -0.866025 -4.5 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 24
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 1 6 7
M  V30 8 1 7 21
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 1 9 14
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 1 10 20
M  V30 15 2 11 12
M  V30 16 1 12 19
M  V30 17 1 12 13
M  V30 18 2 13 14
M  V30 19 1 13 15
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 2 17 18
M  V30 23 1 17 19
M  V30 24 1 20 21
M  V30 25 1 21 22
M  V30 26 1 21 23
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