CAS号:491-54-3-山柰素;山奈素 - Kaempferide-科华智慧

1. 主信息

英文名:	Kaempferide
中文名:	山柰素;山奈素
CAS编号:	491-54-3
化学分子式：	C₁₆H₁₂O₆
化学分子量：	300.26 g/mol
SMILES：	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
来源：	-
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	3 5 7-trihydroxy-4'-methoxyflavone kaempferide

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	20mg	HPLC≥98%	400	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	1440	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 34 36 0 0 0 0 0 0 0999 V2000 -0.3988 -0.8569 0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 2.6896 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5289 1.6708 -0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1744 2.8072 -0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5944 -3.0753 -0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8907 -0.6351 0.2645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4328 0.4638 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7653 -0.7578 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 0.3099 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 0.0617 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 1.5496 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6442 1.7055 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8286 0.5039 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 -1.9495 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8843 -1.9139 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 -0.6895 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 -0.0148 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5236 -0.0961 -1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8278 -0.2490 1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -0.3304 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -0.4069 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5677 -0.7870 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 -2.9046 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6382 -0.6599 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9041 0.1056 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -0.0393 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3304 -0.3075 2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3972 -0.4435 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 3.4511 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 2.4301 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5434 -2.8651 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5157 0.1278 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -1.6644 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6248 -0.9616 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 29 1 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 12 2 0 0 0 0 5 15 1 0 0 0 0 5 31 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 28 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

回顶

4. 国际命名与标识

4.1 IUPAC Name

3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3

4.3 InChlKey

SQFSKOYWJBQGKQ-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 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 -1.55431e-15 0 0
M  V30 5 C 2.59808 -0.5 0 0
M  V30 6 C 1.73205 -1.44329e-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 3.33067e-16 -2 0 0
M  V30 12 O 2.22045e-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 2.22045e-16 0 0
M  V30 18 C -0.866025 -0.5 0 0
M  V30 19 O -0 -0 0 0
M  V30 20 O -3.4641 -2.22045e-16 0 0
M  V30 21 O -1.73205 -3 0 0
M  V30 22 O 1.73205 -2 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 1 10 22
M  V30 14 2 11 12
M  V30 15 1 11 13
M  V30 16 1 13 18
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 21
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 16 20
M  V30 23 2 17 18
M  V30 24 1 18 19
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
菝葜	Smilax Chi	-
长梗南五味子	Longpeduncle Kadsura	Kadsura peltigera [Syn. Kadsura longipedunculata ]
柽柳	Chinese Tamarisk Equivalent plant: Tamarix ramosis	Tamarix chinensis
大蓟	all-grass of Thistle	Herba Cirsii Japonici;Radix Cirsii Japonici;Herba
凤尾草	all - grass of Chinese Brake	Herba Pteridis multifidae
佛甲草	Linear Stonecrop	Sedum lineare [Syn. Sedum obtuso-lineare ]
高良姜	Alpiniae Officirum Rhizome	-
海风藤	stem of Kadsura Pepper	Caulis Piperis Kadsurae；Caulis Piperis futokadsura
荠菜	all-grass of Shepherdspurse	Herba Capsellae
鹿衔草	all-grass Chinese pyrola	herba pyrolae 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