CAS号:2798-20-1-栀子黄素B - Gardenin B-科华智慧

1. 主信息

英文名:	Gardenin B
中文名:	栀子黄素B
CAS编号:	2798-20-1
化学分子式：	C₁₉H₁₈O₇
化学分子量：	358.3 g/mol
SMILES：	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O
来源：	-
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	5-demethyltangeretin gardenin B

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	5mg	HPLC≥98%	800	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 44 46 0 0 0 0 0 0 0999 V2000 0.3867 0.2959 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2167 2.4788 -0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9564 2.2181 0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1012 -0.2779 0.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5409 -2.5144 0.3309 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 -3.4786 0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7028 0.4047 -0.2994 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 -1.1595 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 0.1034 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 1.2402 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 -1.2959 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2147 -0.8154 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1647 1.1083 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7438 -0.1571 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6751 -2.3412 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 -2.0809 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -0.4953 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 -1.3977 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1367 0.7112 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 -1.0954 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 1.0135 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3766 0.1102 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 3.1503 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8598 3.0391 -1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7958 -0.4188 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1246 1.6544 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 -2.9469 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 -2.3371 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 1.4292 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5790 -1.8006 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8004 1.9661 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 -3.2238 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 2.5782 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 3.3126 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 4.1229 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5219 2.4788 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1929 3.8840 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8560 3.4376 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6402 0.4598 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8640 -0.5080 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4693 -1.3218 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 1.7030 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6734 2.4983 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2070 1.7236 0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 13 1 0 0 0 0 3 24 1 0 0 0 0 4 14 1 0 0 0 0 4 25 1 0 0 0 0 5 11 1 0 0 0 0 5 32 1 0 0 0 0 6 15 2 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-9,21H,1-4H3

4.3 InChlKey

LXEVSYZNYDZSOB-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)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 5.19615 1 0 0
M  V30 2 O 4.33013 1.5 0 0
M  V30 3 C 3.4641 1 0 0
M  V30 4 C 3.4641 -1.33227e-15 0 0
M  V30 5 C 2.59808 -0.5 0 0
M  V30 6 C 1.73205 -1.22125e-15 0 0
M  V30 7 C 1.73205 1 0 0
M  V30 8 C 2.59808 1.5 0 0
M  V30 9 C 0.866025 -0.5 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 C 4.44089e-16 -2 0 0
M  V30 12 O 4.44089e-16 -3 0 0
M  V30 13 C -0.866025 -1.5 0 0
M  V30 14 C -1.73205 -2 0 0
M  V30 15 C -2.59808 -1.5 0 0
M  V30 16 C -2.59808 -0.5 0 0
M  V30 17 C -1.73205 -5.21805e-15 0 0
M  V30 18 C -0.866025 -0.5 0 0
M  V30 19 O -0 -0 0 0
M  V30 20 O -1.73205 1 0 0
M  V30 21 C -2.59808 1.5 0 0
M  V30 22 O -3.4641 -6.66134e-15 0 0
M  V30 23 C -4.33013 -0.5 0 0
M  V30 24 O -3.4641 -2 0 0
M  V30 25 C -3.4641 -3 0 0
M  V30 26 O -1.73205 -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 19
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 13 18
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 1 14 26
M  V30 19 2 15 16
M  V30 20 1 15 24
M  V30 21 1 16 17
M  V30 22 1 16 22
M  V30 23 2 17 18
M  V30 24 1 17 20
M  V30 25 1 18 19
M  V30 26 1 20 21
M  V30 27 1 22 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

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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