CAS号:32383-76-9-美迪紫檀素 - Medicarpin-科华智慧

1. 主信息

英文名:	Medicarpin
中文名:	美迪紫檀素
CAS编号:	32383-76-9
化学分子式：	C₁₆H₁₄O₄
化学分子量：	270.28 g/mol
SMILES：	COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O
来源：	-
结构类型：	其他黄酮类
其它名称或标识：	6a,11a-dihydro-9-methoxy-6H-benzofuro(3,2-c)(1)benzopyran-3-ol medicarpin medicarpin, (6aS-cis)-isomer medicarpin, (cis-(+-))-isomer

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%	1680	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 37 0 1 0 0 0 0 0999 V2000 -0.5101 -0.3812 1.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 1.6711 -1.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4689 -1.2746 -0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8047 -1.6318 -1.3718 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 1.8504 0.8429 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5016 0.6463 1.5450 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3203 1.1697 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 2.5569 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6694 0.0719 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4779 -0.0803 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 0.6035 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 1.6230 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 -1.0255 1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -0.9202 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 0.0226 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 0.7855 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 -0.4774 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 -1.5926 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7839 -1.0720 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5694 -2.5453 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 2.5562 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 0.9527 2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2763 3.3209 -0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 3.0756 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1159 2.6050 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 -1.4508 2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5775 -1.8788 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 0.4287 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 1.1227 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 -2.4449 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1674 -2.3773 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 -3.1803 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4518 -3.0459 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7349 -2.4413 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 19 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 18 2 0 0 0 0 13 26 1 0 0 0 0 14 17 2 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol

4.2 InChl

InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1

4.3 InChlKey

NSRJSISNDPOJOP-BBRMVZONSA-N

4.4 Canonical SMILES

COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O

4.5 lsomeric SMILES

COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 23 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.66218 0.0995494 0 0
M  V30 2 O 6.70052 -0.00136067 0 0
M  V30 3 C 5.86321 0.48225 0 0
M  V30 4 C 5.02575 -0.00110294 0 0
M  V30 5 C 4.18798 0.482584 0 0
M  V30 6 C 4.18817 1.45013 0 0
M  V30 7 C 5.02614 1.93348 0 0
M  V30 8 C 5.8634 1.44979 0 0
M  V30 9 C 2.51294 1.45046 0 0
M  V30 10 C 1.67517 1.93415 0 0
M  V30 11 O 0.837712 1.45079 0 0
M  V30 12 C 0.837519 0.483252 0 0
M  V30 13 C 1.67479 -0.000435131 0 0
M  V30 14 C 2.51275 0.482918 0 0
M  V30 15 O 3.35052 -0.000769084 0 0
M  V30 16 C 1.67454 -0.967374 0 0
M  V30 17 C 0.837017 -1.45063 0 0
M  V30 18 C -0.000251223 -0.966939 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 O -0.878935 -1.47394 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 1 5 15
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 9
M  V30 10 2 7 8
M  V30 11 1 9 14
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 12 19
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 1 13 16
M  V30 19 1 14 15
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 18 20
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
高良姜	Alpiniae Officirum Rhizome	-
红芪	Hedysari Radix	-
回回豆	Gram Chickpea	Cicer arietinum

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