CAS号:130848-06-5-紫花前胡醇当归酸酯 - Decursinol angelate-科华智慧

1. 主信息

英文名:	Decursinol angelate
中文名:	紫花前胡醇当归酸酯
CAS编号:	130848-06-5
化学分子式：	C₁₉H₂₀O₅
化学分子量：	328.4 g/mol
SMILES：	CC=C(C)C(=O)OC1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)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%	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 -0.1727 2.1897 -0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 0.4406 -0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6559 0.6500 -0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0808 -1.4789 -1.3862 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8305 -0.0688 -0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 1.9572 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7257 0.6613 -0.4208 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9060 -0.5439 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5585 -0.2251 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 1.9787 1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 3.1622 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 1.1026 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 -1.2704 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 1.3836 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8659 -0.9951 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 0.3301 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6536 -0.6732 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8692 -2.0458 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0862 -0.7714 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1677 -1.7356 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6347 -0.3382 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1268 -0.1502 -1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3232 -1.4497 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3156 -2.1096 1.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6192 0.7725 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 -0.8557 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0493 -1.4102 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 2.9191 2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 1.1830 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 1.8730 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 4.1028 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 3.1153 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8316 3.2178 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 -2.3010 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7243 2.4111 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5475 -3.0804 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9226 -2.5141 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1372 -0.3145 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0766 -0.5800 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9642 0.9296 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3563 -1.5465 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 -3.1603 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 -2.0880 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 -1.6248 2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 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 10 1 0 0 0 0 6 11 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 12 2 0 0 0 0 9 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 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 19 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 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] (Z)-2-methylbut-2-enoate

4.2 InChl

InChI=1S/C19H20O5/c1-5-11(2)18(21)23-16-9-13-8-12-6-7-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/b11-5-/t16-/m0/s1

4.3 InChlKey

AGABNGOXUSXQDD-XKGFZTIGSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C/C=C(/C)\C(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(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 -1.73205 3 0 0
M  V30 2 C -2.59808 2.5 0 0
M  V30 3 C -2.59808 1.5 0 0
M  V30 4 C -3.4641 1 0 0
M  V30 5 C -1.73205 1 0 0
M  V30 6 O -1.73205 2.88658e-15 0 0
M  V30 7 O -0.866025 1.5 0 0
M  V30 8 C 1.44329e-15 1 0 0
M  V30 9 C 0.866025 1.5 0 0
M  V30 10 C 1.73205 1 0 0
M  V30 11 C 1.73205 -4.44089e-16 0 0
M  V30 12 C 2.59808 -0.5 0 0
M  V30 13 C 3.4641 -2.44249e-15 0 0
M  V30 14 C 3.4641 1 0 0
M  V30 15 C 2.59808 1.5 0 0
M  V30 16 C 4.33013 1.5 0 0
M  V30 17 C 5.19615 1 0 0
M  V30 18 C 5.19615 -6.66134e-15 0 0
M  V30 19 O 6.06218 -0.5 0 0
M  V30 20 O 4.33013 -0.5 0 0
M  V30 21 O 0.866025 -0.5 0 0
M  V30 22 C 0 -0 0 0
M  V30 23 C -1 -3.88578e-16 0 0
M  V30 24 C -0.5 -0.866025 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 3 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 22
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 15
M  V30 12 2 10 11
M  V30 13 1 11 12
M  V30 14 1 11 21
M  V30 15 2 12 13
M  V30 16 1 13 20
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 14 16
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 18 20
M  V30 24 1 21 22
M  V30 25 1 22 23
M  V30 26 1 22 24
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