CAS号:72463-77-5-白花前胡素C - Praeruptorin C-科华智慧

1. 主信息

英文名:	Praeruptorin C
中文名:	白花前胡素C
CAS编号:	72463-77-5
化学分子式：	C₂₄H₂₈O₇
化学分子量：	428.5 g/mol
SMILES：	CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C
来源：	-
结构类型：	-
其它名称或标识：	2-methyl-10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b)dipyran-9-ol ester of 2-butenolc acid praeruptorin C praeruptorine C

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%	480	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 59 61 0 1 0 0 0 0 0999 V2000 0.2584 3.1166 -0.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 0.6737 0.1492 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4924 -0.5723 -0.5859 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 -0.5449 1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 -2.1771 0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 0.0629 2.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 -2.2407 2.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 2.3609 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 1.4425 0.1887 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4421 0.4980 0.3527 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8442 1.2442 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 2.4840 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 3.4147 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 1.6267 -2.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0707 0.7168 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0607 3.1777 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2766 1.3934 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 2.6352 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 -1.4902 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2555 -1.5517 -1.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 -0.1448 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 -2.9200 -2.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5078 0.7877 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 -1.1469 1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 -0.4031 1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 -1.3404 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 -3.2991 -2.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 -3.9957 -1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 -2.5680 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1766 -1.2173 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9555 -0.0228 1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 2.0973 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4502 0.0738 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4809 4.1268 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 4.0072 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5975 2.9551 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5332 2.3445 -3.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 1.0119 -2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 0.9941 -2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0665 4.1457 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1871 3.1918 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 -1.2979 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 -0.7778 -2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 -2.8599 -3.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4435 1.3179 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4011 -0.8593 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8298 -2.5120 -3.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 -4.2209 -3.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 -3.4706 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -4.2462 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 -3.6894 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 -4.9208 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 -2.3953 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 -2.8213 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 -3.4316 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7806 -2.0727 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5844 -0.2977 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3385 0.8269 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6113 0.3130 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 15 1 0 0 0 0 4 24 1 0 0 0 0 5 19 2 0 0 0 0 6 21 2 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 25 46 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 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 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

[(9R,10R)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate

4.2 InChl

InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m1/s1

4.3 InChlKey

UFUVJROSOIXJGR-IULGZIFLSA-N

4.4 Canonical SMILES

CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C

4.5 lsomeric SMILES

C/C=C(/C)\C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 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 3.10862e-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 -9.99201e-16 0 0
M  V30 12 C 2.59808 -0.5 0 0
M  V30 13 C 3.4641 -3.10862e-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 O 2.59808 2.5 0 0
M  V30 17 C 3.4641 3 0 0
M  V30 18 O 3.4641 4 0 0
M  V30 19 C 4.33013 2.5 0 0
M  V30 20 C 4.33013 1.5 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 -8.88178e-16 0 0
M  V30 24 C -0.5 -0.866025 0 0
M  V30 25 O 0.866025 2.5 0 0
M  V30 26 C 3.9968e-15 3 0 0
M  V30 27 O -0.866025 2.5 0 0
M  V30 28 C 5.55112e-15 4 0 0
M  V30 29 C -0.866025 4.5 0 0
M  V30 30 C -1.73205 4 0 0
M  V30 31 C -0.866025 5.5 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 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 9 25
M  V30 12 1 10 15
M  V30 13 2 10 11
M  V30 14 1 11 12
M  V30 15 1 11 21
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 1 14 20
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 1 16 17
M  V30 22 2 17 18
M  V30 23 1 17 19
M  V30 24 2 19 20
M  V30 25 1 21 22
M  V30 26 1 22 23
M  V30 27 1 22 24
M  V30 28 1 25 26
M  V30 29 2 26 27
M  V30 30 1 26 28
M  V30 31 1 28 29
M  V30 32 1 29 30
M  V30 33 1 29 31
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

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