CAS号:34981-26-5-苦参酮 - 7,2',4'-Trihydroxy-8-lavandulyl-5-methoxyflavanone-科华智慧

1. 主信息

英文名:	7,2',4'-Trihydroxy-8-lavandulyl-5-methoxyflavanone
中文名:	苦参酮
CAS编号:	34981-26-5
化学分子式：	C₂₆H₃₀O₆
化学分子量：	438.5 g/mol
SMILES：	CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C(=C)C)C
来源：	苦参槲蕨
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	kurarinone norkurarinone

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%	1280	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 62 64 0 1 0 0 0 0 0999 V2000 -0.1881 0.7750 -0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7043 3.3767 0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2007 -1.0089 -1.1476 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2847 4.3326 0.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 1.7035 2.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4398 0.6402 -0.9992 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 -2.4263 -0.4133 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4017 -1.3617 -1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -0.0974 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 0.9581 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 1.6009 0.1532 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7222 2.1376 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 3.0769 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 -3.3657 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 3.2753 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3175 -3.1887 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 0.0157 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1068 2.2524 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4398 1.3468 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 1.1859 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4891 -4.3628 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 -4.0060 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3938 1.4099 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8317 1.0462 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 -3.1310 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4044 -4.2029 1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7378 1.1731 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1757 0.8092 -1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1287 0.8727 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1856 -2.9483 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -5.3387 2.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9012 3.4500 1.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 -1.8947 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 -1.1067 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 -1.7673 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 1.2737 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8065 3.4164 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 3.6975 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 -3.9087 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -2.7716 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 1.2756 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0106 -5.3284 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4594 -4.8191 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4218 -3.4058 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 -4.4658 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 1.0032 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6021 -3.6668 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 -2.5458 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1212 -0.7505 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4817 1.2221 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4747 0.5782 -2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0028 -2.6008 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 -2.1298 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2578 -3.1373 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 -5.6039 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1378 -6.2392 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 -5.0489 3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 4.4686 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9807 3.2176 2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6950 2.7597 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 1.7028 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9582 0.7247 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 18 1 0 0 0 0 2 32 1 0 0 0 0 3 17 1 0 0 0 0 3 49 1 0 0 0 0 4 15 2 0 0 0 0 5 23 1 0 0 0 0 5 61 1 0 0 0 0 6 29 1 0 0 0 0 6 62 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 21 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 22 1 0 0 0 0 16 25 2 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23+/m1/s1

4.3 InChlKey

LTTQKYMNTNISSZ-MWTRTKDXSA-N

4.4 Canonical SMILES

CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C(=C)C)C

4.5 lsomeric SMILES

CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -7.79423 0.5 0 0
M  V30 2 C -7.79423 1.5 0 0
M  V30 3 C -6.9282 2 0 0
M  V30 4 C -6.06218 1.5 0 0
M  V30 5 C -5.19615 2 0 0
M  V30 6 C -4.33013 1.5 0 0
M  V30 7 C -4.33013 0.5 0 0
M  V30 8 C -3.4641 6.66134e-16 0 0
M  V30 9 C -3.4641 -1 0 0
M  V30 10 C -4.33013 -1.5 0 0
M  V30 11 C -5.19615 -1 0 0
M  V30 12 C -5.19615 2.33147e-15 0 0
M  V30 13 O -6.06218 0.5 0 0
M  V30 14 O -4.33013 -2.5 0 0
M  V30 15 C -3.4641 -3 0 0
M  V30 16 C -2.59808 -1.5 0 0
M  V30 17 O -2.59808 -2.5 0 0
M  V30 18 C -1.73205 -1 0 0
M  V30 19 C -1.73205 7.77156e-16 0 0
M  V30 20 O -2.59808 0.5 0 0
M  V30 21 C -0.866025 0.5 0 0
M  V30 22 C -0.866025 1.5 0 0
M  V30 23 C 6.22579e-16 2 0 0
M  V30 24 C 0.866025 1.5 0 0
M  V30 25 C 0.866025 0.5 0 0
M  V30 26 C -0 -0 0 0
M  V30 27 O 1.73205 2 0 0
M  V30 28 O -1.73205 2 0 0
M  V30 29 C -5.19615 3 0 0
M  V30 30 C -4.33013 3.5 0 0
M  V30 31 C -6.06218 3.5 0 0
M  V30 32 C -8.66025 2 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 32
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 5 29
M  V30 8 1 6 7
M  V30 9 1 7 12
M  V30 10 2 7 8
M  V30 11 1 8 20
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 9 16
M  V30 15 1 10 11
M  V30 16 1 10 14
M  V30 17 2 11 12
M  V30 18 1 12 13
M  V30 19 1 14 15
M  V30 20 2 16 17
M  V30 21 1 16 18
M  V30 22 1 18 19
M  V30 23 1 19 20
M  V30 24 1 19 21
M  V30 25 1 21 26
M  V30 26 2 21 22
M  V30 27 1 22 23
M  V30 28 1 22 28
M  V30 29 2 23 24
M  V30 30 1 24 25
M  V30 31 1 24 27
M  V30 32 2 25 26
M  V30 33 2 29 30
M  V30 34 1 29 31
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
槐花	flower bud of Japanese pagodatree	flos Sophorae
苦参	root of Lightyellow sophora	Radix Sophorae flavescentis
马齿苋	all-grass of Purslane	Herba Portulacae

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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