CAS号:62949-77-3-桑皮酮A - Kuwanon A-科华智慧

1. 主信息

英文名:	Kuwanon A
中文名:	桑皮酮A
CAS编号:	62949-77-3
化学分子式：	C₂₅H₂₄O₆
化学分子量：	420.5 g/mol
SMILES：	CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=C4C(=C(C=C3)O)C=CC(O4)(C)C)C
来源：	桑
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	5,7-dihydroxy-2-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-(3-methylbut-2-enyl)chromen-4-one kuwanon A

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%	1200	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 55 58 0 0 0 0 0 0 0999 V2000 -1.4604 0.4794 -1.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3295 1.3122 0.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6771 2.3361 1.8812 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 -2.5641 0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9466 -1.8819 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6731 2.7252 -0.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3941 0.5321 -2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 0.9137 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 0.8338 1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 1.4159 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7648 1.0801 -2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 0.3120 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7598 -0.9932 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7407 1.4041 -3.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 -0.9048 -2.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1167 1.4959 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4455 1.8378 1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 1.2553 2.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 -2.0985 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 -1.4000 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0977 -0.3331 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6284 0.9736 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 1.7570 2.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4351 -0.6210 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6671 -2.8799 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 2.0043 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 0.4105 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8279 1.7212 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -3.4776 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3113 -4.2504 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 -3.3957 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4951 1.1352 -2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 1.0199 -3.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 2.4268 -3.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 1.4520 -4.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 -1.3509 -3.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 -0.9545 -3.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0219 -1.5337 -2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1102 1.8827 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 1.1999 3.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 -2.7783 2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9881 -1.6834 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7253 2.0819 3.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 -3.0073 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 3.0262 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3392 0.1871 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6990 2.5719 2.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2567 -3.8557 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 -4.1978 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 -5.3051 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 -3.1536 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3931 -4.3639 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 -2.6496 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 -2.5141 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5565 2.3513 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 3 47 1 0 0 0 0 4 20 2 0 0 0 0 5 24 1 0 0 0 0 5 54 1 0 0 0 0 6 28 1 0 0 0 0 6 55 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 16 2 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 23 1 0 0 0 0 18 23 2 0 0 0 0 18 40 1 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 26 2 0 0 0 0 23 43 1 0 0 0 0 24 27 1 0 0 0 0 25 29 2 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-2-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-(3-methylbut-2-enyl)chromen-4-one

4.2 InChl

InChI=1S/C25H24O6/c1-13(2)5-6-16-22(29)21-19(28)11-14(26)12-20(21)30-23(16)17-7-8-18(27)15-9-10-25(3,4)31-24(15)17/h5,7-12,26-28H,6H2,1-4H3

4.3 InChlKey

DBUNRZUFILGKHP-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=C4C(=C(C=C3)O)C=CC(O4)(C)C)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.54711e-16 3 0 0
M  V30 2 C 5.10489e-16 2 0 0
M  V30 3 C -0.866025 1.5 0 0
M  V30 4 C -0.866025 0.5 0 0
M  V30 5 C -1.73205 -4.16334e-16 0 0
M  V30 6 C -1.73205 -1 0 0
M  V30 7 O -2.59808 -1.5 0 0
M  V30 8 C -3.4641 -1 0 0
M  V30 9 C -4.33013 -1.5 0 0
M  V30 10 C -5.19615 -1 0 0
M  V30 11 C -5.19615 -2.13718e-15 0 0
M  V30 12 C -4.33013 0.5 0 0
M  V30 13 C -3.4641 -8.32667e-16 0 0
M  V30 14 C -2.59808 0.5 0 0
M  V30 15 O -2.59808 1.5 0 0
M  V30 16 O -4.33013 1.5 0 0
M  V30 17 O -6.06218 -1.5 0 0
M  V30 18 C -0.866025 -1.5 0 0
M  V30 19 C 8.54979e-16 -1 0 0
M  V30 20 C 0.866025 -1.5 0 0
M  V30 21 C 0.866025 -2.5 0 0
M  V30 22 C 1.45471e-15 -3 0 0
M  V30 23 C -0.866025 -2.5 0 0
M  V30 24 O 1.73205 -3 0 0
M  V30 25 C 1.73205 -1 0 0
M  V30 26 C 1.73205 8.60423e-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 1.36603 1.36603 0 0
M  V30 30 C 0.366025 1.36603 0 0
M  V30 31 C 0.866025 1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 31
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 14
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 18
M  V30 10 1 7 8
M  V30 11 1 8 13
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 10 17
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 12 16
M  V30 19 1 13 14
M  V30 20 2 14 15
M  V30 21 1 18 23
M  V30 22 2 18 19
M  V30 23 1 19 28
M  V30 24 1 19 20
M  V30 25 2 20 21
M  V30 26 1 20 25
M  V30 27 1 21 22
M  V30 28 1 21 24
M  V30 29 2 22 23
M  V30 30 2 25 26
M  V30 31 1 26 27
M  V30 32 1 27 28
M  V30 33 1 27 29
M  V30 34 1 27 30
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
桑白皮	Cortex Mori	-
月季花	Chinese rose flower	Flos Rosae chinensis

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型