CAS号:37921-38-3-升麻素 - Cimifugin-科华智慧

1. 主信息

英文名:	Cimifugin
中文名:	升麻素
CAS编号:	37921-38-3
化学分子式：	C₁₆H₁₈O₆
化学分子量：	306.31 g/mol
SMILES：	CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O
来源：	拐芹防风升麻麻风树
结构类型：	色原酮类
其它名称或标识：	cimifugin

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%	360	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 40 42 0 1 0 0 0 0 0999 V2000 -2.1693 -1.4633 0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1397 -0.5843 -1.5489 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 2.6591 0.2153 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6218 -1.4446 0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 2.6330 0.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8512 -2.6176 -0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 -0.3892 0.6011 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3958 -0.6142 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4315 0.9527 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0127 0.5320 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 -0.8530 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4129 0.4828 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9781 -1.9911 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 1.3055 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 -1.5253 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.6432 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 -0.7593 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6216 1.4099 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 -0.7194 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 0.6198 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 3.2998 -1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 -1.5766 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2568 -0.4404 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 1.7209 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 1.3159 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3625 0.2970 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6136 0.5382 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0738 1.4655 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3160 -2.7979 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9280 -2.1465 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1588 -2.1076 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3016 -2.6093 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9846 -0.7168 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 1.1556 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 2.9272 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 4.3726 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0769 3.1443 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -2.0273 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9168 -1.0072 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0789 -3.1414 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 33 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 18 2 0 0 0 0 6 22 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one

4.2 InChl

InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1

4.3 InChlKey

ATDBDSBKYKMRGZ-ZDUSSCGKSA-N

4.4 Canonical SMILES

CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O

4.5 lsomeric SMILES

CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.63692 -0.133975 0 0
M  V30 2 C 5.13692 -1 0 0
M  V30 3 C 5.13692 -2 0 0
M  V30 4 C 4.13692 -1 0 0
M  V30 5 C 3.54913 -1.80902 0 0
M  V30 6 C 2.59808 -1.5 0 0
M  V30 7 C 2.59808 -0.5 0 0
M  V30 8 O 3.54913 -0.190983 0 0
M  V30 9 C 1.73205 -0 0 0
M  V30 10 C 0.866025 -0.5 0 0
M  V30 11 C 0.866025 -1.5 0 0
M  V30 12 C 1.73205 -2 0 0
M  V30 13 O 1.73205 -3 0 0
M  V30 14 C 0.866025 -3.5 0 0
M  V30 15 C 2.22045e-16 -2 0 0
M  V30 16 O 4.44089e-16 -3 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 C -0.866025 -0.5 0 0
M  V30 19 O 0 -0 0 0
M  V30 20 C -1.73205 -0 0 0
M  V30 21 O -2.59808 -0.5 0 0
M  V30 22 O 6.00294 -1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 22
M  V30 5 1 4 8
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 12
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 7 9
M  V30 12 2 9 10
M  V30 13 1 10 19
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 15
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 2 15 16
M  V30 20 1 15 17
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 1 18 20
M  V30 24 1 20 21
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
防风	root of Divaricate Saposhnikovia	Radix Saposhnikoviae divaricatae
升麻	Largetrifoliolious Bugbane Rhizome	Rhizoma Cimicifugae

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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