CAS号:19908-48-6-高丽槐素; 马卡因 - (+)-Maackiain-科华智慧

1. 主信息

英文名:	(+)-Maackiain
中文名:	高丽槐素; 马卡因
CAS编号:	19908-48-6
化学分子式：	C₁₆H₁₂O₅
化学分子量：	284.26 g/mol
SMILES：	C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5
来源：	-
结构类型：	-
其它名称或标识：	6a,12a-dihydro-6H-(1,3)dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-3-ol inermin inermin, (6aR-cis)-isomer inermin, (6aS-cis)-isomer maackiain

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%	640	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 33 37 0 1 0 0 0 0 0999 V2000 -0.0280 0.5471 1.9362 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3825 -1.6564 -1.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2327 -0.4361 -1.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1603 1.7337 -0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 1.3101 -1.7344 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 -1.6962 1.0095 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8493 -0.5720 1.6380 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1473 -0.8957 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7815 -2.4851 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 -0.1048 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 0.3647 1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1717 -0.6595 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 -1.2536 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 1.3211 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 -0.2917 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 0.9152 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1035 0.9538 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1783 -0.1742 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 1.3857 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 0.8447 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8676 0.8490 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 -2.3669 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2841 -0.9269 2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5688 -3.0840 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 -3.1881 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2256 -2.2309 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0602 2.2941 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7092 1.3559 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 -0.5965 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5048 2.1796 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9390 1.3271 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8803 0.6943 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4945 2.0128 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 5 20 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 16 19 2 0 0 0 0 16 28 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,12S)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol

4.2 InChl

InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m1/s1

4.3 InChlKey

HUKSJTUUSUGIDC-BDJLRTHQSA-N

4.4 Canonical SMILES

C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5

4.5 lsomeric SMILES

C1[C@H]2[C@@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.12146 -1.75483 0 0
M  V30 2 C -4.28148 -1.27002 0 0
M  V30 3 C -4.28154 -0.30001 0 0
M  V30 4 C -5.12158 0.184694 0 0
M  V30 5 C -5.96105 -0.300112 0 0
M  V30 6 O -5.96099 -1.27013 0 0
M  V30 7 C -6.80064 0.184491 0 0
M  V30 8 C -6.80076 1.1539 0 0
M  V30 9 C -5.96129 1.63871 0 0
M  V30 10 C -5.1217 1.1541 0 0
M  V30 11 O -7.68162 1.66232 0 0
M  V30 12 O -3.44207 0.184796 0 0
M  V30 13 C -2.60203 -0.299908 0 0
M  V30 14 C -1.76205 0.184898 0 0
M  V30 15 C -0.92252 -0.299807 0 0
M  V30 16 C -0.922462 -1.26982 0 0
M  V30 17 C -1.76194 -1.75463 0 0
M  V30 18 C -2.60197 -1.26992 0 0
M  V30 19 O 9.49954e-05 -1.56952 0 0
M  V30 20 C 0.570208 -0.784724 0 0
M  V30 21 O 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 18
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 3 12
M  V30 7 1 4 10
M  V30 8 2 4 5
M  V30 9 1 5 6
M  V30 10 1 5 7
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 11
M  V30 14 2 9 10
M  V30 15 1 12 13
M  V30 16 1 13 18
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 15 21
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 16 19
M  V30 23 2 17 18
M  V30 24 1 19 20
M  V30 25 1 20 21
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
苦参	root of Lightyellow sophora	Radix Sophorae flavescentis
人参	Ginseng	Radix Ginseng
山豆根	Vietmese Sophora Root	Radix Sophorae Tonkinensis
石韦	Pyrrosiae Folium	-

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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