CAS号:2345-17-7-尼泊尔鸢尾异黄酮

1. 主信息

英文名:	Irisolidone
中文名:	尼泊尔鸢尾异黄酮
CAS编号:	2345-17-7
化学分子式：	C₁₇H₁₄O₆
化学分子量：	314.29 g/mol
SMILES：	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	5,7-dihydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one irisolidone

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	1088	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2080	2-8℃	现货	-
科华智慧	5mg	HPLC≥98%	1200	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 37 39 0 0 0 0 0 0 0999 V2000 0.8951 2.2996 -0.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9569 -1.4104 0.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 -2.2742 0.3726 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 -1.6249 0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 1.2756 -0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3655 -0.4802 0.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 -0.0108 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 0.6300 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8694 1.3428 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1695 -0.4429 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 0.3403 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6133 -0.9421 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9393 -0.5093 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 1.7730 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 1.8876 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 0.8451 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 0.0666 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 0.3373 1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 -0.2087 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3241 0.0618 1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0328 -0.2110 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4466 -1.9938 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0285 -0.7513 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 2.8278 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 2.7471 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 0.0638 -2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4195 0.5470 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 -0.4125 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8308 0.0609 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 -2.4498 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1078 0.5127 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2744 -2.6612 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8172 -1.2232 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6627 -2.5809 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6366 -1.6560 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0029 0.1153 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0808 -0.9436 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 10 2 0 0 0 0 5 16 1 0 0 0 0 5 31 1 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 9 14 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)11-8-23-13-7-12(18)17(22-2)16(20)14(13)15(11)19/h3-8,18,20H,1-2H3

4.3 InChlKey

VOOFPOMXNLNEOF-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)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 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 3 0 0
M  V30 2 O 6.06218 3.5 0 0
M  V30 3 C 5.19615 3 0 0
M  V30 4 C 5.19615 2 0 0
M  V30 5 C 4.33013 1.5 0 0
M  V30 6 C 3.4641 2 0 0
M  V30 7 C 3.4641 3 0 0
M  V30 8 C 4.33013 3.5 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 C 2.59808 0.5 0 0
M  V30 11 O 1.73205 1.9984e-15 0 0
M  V30 12 C 0.866025 0.5 0 0
M  V30 13 C 0.866025 1.5 0 0
M  V30 14 C 1.73205 2 0 0
M  V30 15 O 1.73205 3 0 0
M  V30 16 C -4.44089e-16 2 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 C -0 -0 0 0
M  V30 20 O -1.73205 -1.22125e-15 0 0
M  V30 21 O -1.73205 2 0 0
M  V30 22 C -2.59808 1.5 0 0
M  V30 23 O -1.11022e-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 6 7
M  V30 8 1 6 9
M  V30 9 2 7 8
M  V30 10 1 9 14
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 14 1 12 19
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 1 13 16
M  V30 18 2 14 15
M  V30 19 2 16 17
M  V30 20 1 16 23
M  V30 21 1 17 18
M  V30 22 1 17 21
M  V30 23 2 18 19
M  V30 24 1 18 20
M  V30 25 1 21 22
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
扁竹根	Rhizoma seu Radix Iridis japoniae	-
川射干	Iridis Tectori Rhizoma	-
德国鸢尾	German Iris	Iris germanica
葛花	flower bud of lobed kudzuvine	flos puerariae lobatae
广藿香	Pogostemon Cablin (Blanco) Benth.	-
蝴蝶花	Fringed Iris	Iris japonica

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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