CAS号:88509-91-5-白射干素 - Dichotomitin-科华智慧

1. 主信息

英文名:	Dichotomitin
中文名:	白射干素
CAS编号:	88509-91-5
化学分子式：	C₁₈H₁₄O₈
化学分子量：	358.3 g/mol
SMILES：	COC1=CC(=CC(=C1OC)O)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4
来源：	合成化合物
结构类型：	-
其它名称或标识：	5,3'-dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone dichotomitin

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≥97%	1600	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 43 0 0 0 0 0 0 0999 V2000 -1.5221 1.9827 -1.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5544 -1.3167 0.6349 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1188 0.6964 -0.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 -2.0895 1.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3927 -1.3703 0.9973 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 -1.2119 -1.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8119 -0.1841 0.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3931 1.2314 2.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 -0.0711 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 1.1032 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2702 0.6003 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4526 -0.5992 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1437 -0.9423 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7752 0.5509 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 -0.3734 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 0.3953 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8077 1.4254 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.6743 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6060 -0.4905 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 -0.3189 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 0.9141 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8072 -0.5134 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7583 0.7200 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4695 0.0061 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5943 -2.6225 -1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6698 0.8037 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0744 2.3287 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4262 2.4432 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2708 -0.1900 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1812 -1.0814 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 -0.7274 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8317 1.4702 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 -2.2132 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 1.6937 2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1161 -2.8526 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1707 -3.0343 -2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 -3.0835 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4874 1.7813 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 0.8637 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7049 0.5128 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 13 1 0 0 0 0 4 33 1 0 0 0 0 5 15 2 0 0 0 0 6 22 1 0 0 0 0 6 25 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 8 23 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 17 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 18 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 17 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 22 2 0 0 0 0 20 31 1 0 0 0 0 21 23 1 0 0 0 0 21 32 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one

4.2 InChl

InChI=1S/C18H14O8/c1-22-12-4-8(3-10(19)17(12)23-2)9-6-24-11-5-13-18(26-7-25-13)16(21)14(11)15(9)20/h3-6,19,21H,7H2,1-2H3

4.3 InChlKey

PFFOGGCBLWTCPM-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1OC)O)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 7.01323 -4.80902 0 0
M  V30 2 O 6.14721 -4.30902 0 0
M  V30 3 C 6.14721 -3.30902 0 0
M  V30 4 C 5.28118 -2.80902 0 0
M  V30 5 C 5.28118 -1.80902 0 0
M  V30 6 C 6.14721 -1.30902 0 0
M  V30 7 C 7.01323 -1.80902 0 0
M  V30 8 C 7.01323 -2.80902 0 0
M  V30 9 O 7.87926 -3.30902 0 0
M  V30 10 C 7.87926 -4.30902 0 0
M  V30 11 O 7.87926 -1.30902 0 0
M  V30 12 C 4.41516 -1.30902 0 0
M  V30 13 C 4.41516 -0.309017 0 0
M  V30 14 O 3.54913 0.190983 0 0
M  V30 15 C 2.68311 -0.309017 0 0
M  V30 16 C 1.81708 0.190983 0 0
M  V30 17 C 0.951057 -0.309017 0 0
M  V30 18 C 0.951057 -1.30902 0 0
M  V30 19 C 1.81708 -1.80902 0 0
M  V30 20 C 2.68311 -1.30902 0 0
M  V30 21 C 3.54913 -1.80902 0 0
M  V30 22 O 3.54913 -2.80902 0 0
M  V30 23 O 1.81708 -2.80902 0 0
M  V30 24 O 1.44329e-15 -1.61803 0 0
M  V30 25 C -0.587785 -0.809017 0 0
M  V30 26 O 0 -0 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 21
M  V30 14 2 12 13
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 17 1 15 20
M  V30 18 2 15 16
M  V30 19 1 16 17
M  V30 20 1 17 26
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 1 18 24
M  V30 24 2 19 20
M  V30 25 1 19 23
M  V30 26 1 20 21
M  V30 27 2 21 22
M  V30 28 1 24 25
M  V30 29 1 25 26
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
地枫皮	Difengpi Bark	Cortex Illicii
防己	Root of Fourstamen Stephania	Radix Stephaniae Tetrandrae
卷鞘鸢尾	Potanin Iris	Iris potaninii
射干	Blackberrylily Rhizome	Rhizoma Belamcandae

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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