CAS号:73069-25-7-白花前胡甲素 - [(9R,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate-科华智慧

1. 主信息

英文名:	[(9R,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
中文名:	白花前胡甲素
CAS编号:	73069-25-7
化学分子式：	C₂₁H₂₂O₇
化学分子量：	386.4 g/mol
SMILES：	CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
来源：	-
结构类型：	香豆素类
其它名称或标识：	praeruptorin A

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%	220	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 50 52 0 1 0 0 0 0 0999 V2000 -0.4725 2.7822 0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 0.3884 0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -0.1967 -2.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 -1.1862 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 -1.4626 -0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 -2.1878 -2.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 -3.0227 -0.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 2.2535 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 0.7211 -0.7419 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1561 -0.0092 -0.7435 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8853 0.7501 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 2.0752 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 2.6893 -2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 2.9448 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1024 0.1508 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 2.7598 1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0742 0.8251 1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 2.1396 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 -0.7340 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3101 0.1396 1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -1.3347 -2.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 -1.8646 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5126 -1.1210 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6130 -0.9452 1.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 -1.3982 -4.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 0.1420 2.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3242 -2.1042 2.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4254 -3.1944 1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 0.3996 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 -0.9801 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 3.7830 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 2.3150 -3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 2.3497 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 4.0323 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0762 2.7739 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4512 2.5937 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4502 3.7854 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 2.6944 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 0.6681 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4331 -1.6366 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 -0.5333 -4.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 -2.3069 -4.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 -1.4287 -4.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9156 1.0525 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2901 0.3738 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9660 -0.1535 3.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7856 -2.2918 3.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0226 -4.0460 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7912 -3.5354 2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -2.8914 1.0680 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 19 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 4 15 1 0 0 0 0 4 22 1 0 0 0 0 5 19 2 0 0 0 0 6 21 2 0 0 0 0 7 22 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 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 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 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 38 1 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m0/s1

4.3 InChlKey

XGPBRZDOJDLKOT-CIRUDOSSSA-N

4.4 Canonical SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 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 1.11022e-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 -1.11022e-15 0 0
M  V30 12 C 2.59808 -0.5 0 0
M  V30 13 C 3.4641 -2.66454e-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 -4.44089e-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 3.33067e-15 3 0 0
M  V30 27 O -0.866025 2.5 0 0
M  V30 28 C 4.21885e-15 4 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 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