CAS号:548-76-5-野鸢尾黄素 - Irigenin-科华智慧

1. 主信息

英文名:	Irigenin
中文名:	野鸢尾黄素
CAS编号:	548-76-5
化学分子式：	C₁₈H₁₆O₈
化学分子量：	360.3 g/mol
SMILES：	COC1=CC(=CC(=C1OC)O)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O
来源：	射干半枝莲野鸢尾鸢尾德国鸢尾
结构类型：	异黄酮类/二氢异黄酮类
其它名称或标识：	irigenin

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	10mg	HPLC≥98%	400	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	400	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 42 44 0 0 0 0 0 0 0999 V2000 1.4913 2.2753 -0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5408 -1.4366 0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 -2.2602 0.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4582 -1.5924 0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5745 -0.5649 -1.9853 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7643 -0.3714 0.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1118 1.2103 -0.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2328 0.3262 2.7078 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 -0.0150 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 0.6475 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7003 0.3810 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4624 1.3189 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 -0.4259 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2004 -0.9471 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 1.8849 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 0.0295 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7887 1.7285 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 -0.5349 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 0.4789 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 0.7999 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8354 -0.2228 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6630 0.2264 1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4312 -0.1244 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0646 -1.6023 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 -1.9540 -2.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6328 0.7446 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 2.7428 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0147 -0.0496 -2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 2.7679 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 0.7512 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0070 -2.4188 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6935 0.4352 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1699 0.0759 2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8856 -2.3231 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2980 -1.9943 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4558 -0.6565 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1335 -2.4950 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 -2.3709 -2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2902 -2.0773 -3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5714 1.1489 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3944 1.5268 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6579 0.4072 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 31 1 0 0 0 0 4 13 2 0 0 0 0 5 21 1 0 0 0 0 5 25 1 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 7 20 1 0 0 0 0 7 32 1 0 0 0 0 8 22 1 0 0 0 0 8 33 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 19 2 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 15 27 1 0 0 0 0 16 21 2 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 30 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one

4.2 InChl

InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3

4.3 InChlKey

TUGWPJJTQNLKCL-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1OC)O)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 0.5 0 0
M  V30 2 O 6.06218 1.5 0 0
M  V30 3 C 5.19615 2 0 0
M  V30 4 C 4.33013 1.5 0 0
M  V30 5 C 3.4641 2 0 0
M  V30 6 C 3.4641 3 0 0
M  V30 7 C 4.33013 3.5 0 0
M  V30 8 C 5.19615 3 0 0
M  V30 9 O 6.06218 3.5 0 0
M  V30 10 C 6.06218 4.5 0 0
M  V30 11 O 4.33013 4.5 0 0
M  V30 12 C 2.59808 1.5 0 0
M  V30 13 C 2.59808 0.5 0 0
M  V30 14 O 1.73205 -1.66533e-16 0 0
M  V30 15 C 0.866025 0.5 0 0
M  V30 16 C 0.866025 1.5 0 0
M  V30 17 C 1.73205 2 0 0
M  V30 18 O 1.73205 3 0 0
M  V30 19 C 1.49268e-15 2 0 0
M  V30 20 C -0.866025 1.5 0 0
M  V30 21 C -0.866025 0.5 0 0
M  V30 22 C 0 0 0 0
M  V30 23 O -1.73205 1.05471e-15 0 0
M  V30 24 O -1.73205 2 0 0
M  V30 25 C -2.59808 1.5 0 0
M  V30 26 O 1.35084e-15 3 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 2 5 6
M  V30 7 1 5 12
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 11
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 12 17
M  V30 14 2 12 13
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 17 1 15 22
M  V30 18 2 15 16
M  V30 19 1 16 17
M  V30 20 1 16 19
M  V30 21 2 17 18
M  V30 22 2 19 20
M  V30 23 1 19 26
M  V30 24 1 20 21
M  V30 25 1 20 24
M  V30 26 2 21 22
M  V30 27 1 21 23
M  V30 28 1 24 25
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
白舌根	-	-
川射干	Iridis Tectori Rhizoma	-
德国鸢尾	German Iris	Iris germanica
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