CAS号:611-40-5-鸢尾苷 - Tectoridin-科华智慧

1. 主信息

英文名:	Tectoridin
中文名:	鸢尾苷
CAS编号:	611-40-5
化学分子式：	C₂₂H₂₂O₁₁
化学分子量：	462.4 g/mol
SMILES：	COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
来源：	射干野鸢尾鸢尾
结构类型：	异黄酮类/二氢异黄酮类
其它名称或标识：	tectoridin tectorigenin 7-glucoside

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%	160	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 55 58 0 1 0 0 0 0 0999 V2000 3.5017 -0.4226 0.5369 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 1.3008 -0.8646 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3034 -0.2809 -1.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4487 -2.5967 0.4941 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0439 0.8628 -2.5157 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 -2.3801 2.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.6613 -1.8119 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 2.7481 1.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 2.5118 1.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 1.4164 1.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9149 -1.2176 0.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -0.7242 -0.9384 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7317 -1.3665 0.4321 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0110 0.4665 -1.1449 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2452 -1.6344 0.6785 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5692 0.1092 -0.7842 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9929 -2.1669 2.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 1.1826 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 1.9105 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 0.3245 -1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 0.1960 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2515 0.9233 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 1.7838 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 0.7742 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 -0.1815 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 -0.8079 -1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8746 -0.4533 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 2.1923 2.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2762 -1.4692 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8358 0.3050 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6330 -1.7259 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1926 0.0484 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5914 -0.9670 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8172 -1.4570 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 -0.7098 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3499 1.3263 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 -2.3694 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 -0.6259 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3095 -1.4480 2.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 -3.1156 2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8713 -1.0568 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0895 -3.1883 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9693 1.0638 -2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 -1.5317 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 -0.2333 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 -1.5256 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 3.0710 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 1.7797 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 1.4162 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4844 2.9961 3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5414 -2.0688 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5411 1.1007 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9305 -2.5195 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9344 0.6430 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0079 -1.9513 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 41 1 0 0 0 0 4 13 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 0 0 0 5 43 1 0 0 0 0 6 17 1 0 0 0 0 6 44 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 19 1 0 0 0 0 8 28 1 0 0 0 0 9 23 1 0 0 0 0 9 47 1 0 0 0 0 10 24 2 0 0 0 0 11 33 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 30 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 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17-,19+,20-,22-/m1/s1

4.3 InChlKey

CNOURESJATUGPN-UDEBZQQRSA-N

4.4 Canonical SMILES

COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 -3 0 0
M  V30 2 O 2.59808 -2.5 0 0
M  V30 3 C 2.59808 -1.5 0 0
M  V30 4 C 1.73205 -1 0 0
M  V30 5 C 1.73205 -1.66533e-15 0 0
M  V30 6 C 2.59808 0.5 0 0
M  V30 7 C 3.4641 -2.66454e-15 0 0
M  V30 8 C 3.4641 -1 0 0
M  V30 9 O 4.33013 -1.5 0 0
M  V30 10 C 4.33013 0.5 0 0
M  V30 11 O 5.19615 -4.44089e-15 0 0
M  V30 12 C 4.33013 1.5 0 0
M  V30 13 C 3.4641 2 0 0
M  V30 14 O 2.59808 1.5 0 0
M  V30 15 C 5.19615 2 0 0
M  V30 16 C 5.19615 3 0 0
M  V30 17 C 6.06218 3.5 0 0
M  V30 18 C 6.9282 3 0 0
M  V30 19 C 6.9282 2 0 0
M  V30 20 C 6.06218 1.5 0 0
M  V30 21 O 7.79423 3.5 0 0
M  V30 22 O 0.866025 -1.5 0 0
M  V30 23 C 1.11022e-16 -1 0 0
M  V30 24 C -0.866025 -1.5 0 0
M  V30 25 C -1.73205 -1 0 0
M  V30 26 C -1.73205 2.22045e-16 0 0
M  V30 27 C -0.866025 0.5 0 0
M  V30 28 O 0 0 0 0
M  V30 29 C -0.866025 1.5 0 0
M  V30 30 O -1.73205 2 0 0
M  V30 31 O -2.59808 0.5 0 0
M  V30 32 O -2.59808 -1.5 0 0
M  V30 33 O -0.866025 -2.5 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 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 22
M  V30 7 2 5 6
M  V30 8 1 6 14
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 10
M  V30 12 1 8 9
M  V30 13 2 10 11
M  V30 14 1 10 12
M  V30 15 2 12 13
M  V30 16 1 12 15
M  V30 17 1 13 14
M  V30 18 1 15 20
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 1 18 21
M  V30 24 2 19 20
M  V30 25 1 22 23
M  V30 26 1 23 28
M  V30 27 1 23 24
M  V30 28 1 24 25
M  V30 29 1 24 33
M  V30 30 1 25 26
M  V30 31 1 25 32
M  V30 32 1 26 27
M  V30 33 1 26 31
M  V30 34 1 27 28
M  V30 35 1 27 29
M  V30 36 1 29 30
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
白花射干	Vesper Iris	Iris dichotoma
牡荆叶	Hempleaf Negundo Chastetree Leaf	Folium Viticis Negundo
牛黄	Cow-bezoar	Calculus Bovis
射干	Blackberrylily Rhizome	Rhizoma Belamcandae
鸢尾	Roof Iris	Iris tectorum

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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