CAS号:133-04-0-细辛脂素 - (-)-Asarinin-科华智慧

1. 主信息

英文名:	(-)-Asarinin
中文名:	细辛脂素
CAS编号:	133-04-0
化学分子式：	C₂₀H₁₈O₆
化学分子量：	354.4 g/mol
SMILES：	C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6
来源：	荜拔细辛山芝麻汉城细辛
结构类型：	木质素类
其它名称或标识：	asarinin epi-sesamin episesamin sesamin sesamin, (1R-(1alpha,3aalpha,4alpha,6aalpha))-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	20mg	HPLC≥98%	600	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 44 49 0 1 0 0 0 0 0999 V2000 -0.9323 0.5362 -1.7201 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 2.1965 0.9173 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7704 -2.3993 -0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 0.6061 -0.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6108 -0.9300 0.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2456 -1.7721 -0.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 1.4852 0.4549 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2022 0.3048 0.3487 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6251 1.3717 -0.7714 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4378 0.7708 1.1058 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3295 0.1438 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 2.6616 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 0.7858 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7151 0.0552 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 -0.6004 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 0.7736 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 1.6428 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8228 -1.3351 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4131 -1.0870 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9347 0.0760 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3180 1.1240 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 -2.0174 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4640 -0.2481 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0353 -1.2821 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1639 -2.2923 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 -0.5704 -0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 1.5005 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 -0.6035 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 2.3454 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 0.6295 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 0.7869 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 -0.8894 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 3.0425 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 3.4948 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 -1.2875 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 1.8430 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9146 2.7207 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9902 -1.8923 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1484 1.7814 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 -3.0870 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3269 -2.8249 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7636 -2.7713 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -0.4169 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1735 -0.7035 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 25 1 0 0 0 0 6 24 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole

4.2 InChl

InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20+/m1/s1

4.3 InChlKey

PEYUIKBAABKQKQ-FQZPYLGXSA-N

4.4 Canonical SMILES

C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6

4.5 lsomeric SMILES

C1[C@@H]2[C@@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@@H](O1)C5=CC6=C(C=C5)OCO6

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.883722 -0.389292 0 0
M  V30 2 C 1.67576 0.182422 0 0
M  V30 3 C 0.685723 1.55398 0 0
M  V30 4 C 1.47799 2.12587 0 0
M  V30 5 O 2.36172 1.73658 0 0
M  V30 6 C 2.46803 0.754308 0 0
M  V30 7 C 3.36066 0.35688 0 0
M  V30 8 C 4.20687 0.845437 0 0
M  V30 9 C 5.05307 0.35688 0 0
M  V30 10 C 5.05307 -0.620232 0 0
M  V30 11 C 4.20687 -1.10879 0 0
M  V30 12 C 3.36066 -0.620232 0 0
M  V30 13 O 5.98236 -0.922176 0 0
M  V30 14 C 6.55669 -0.131676 0 0
M  V30 15 O 5.6274 -0.43362 0 0
M  V30 16 C -0.106311 0.982268 0 0
M  V30 17 O 0 -0 0 0
M  V30 18 C -0.99868 1.37958 0 0
M  V30 19 C -1.48709 0.533626 0 0
M  V30 20 C -2.46391 0.533626 0 0
M  V30 21 C -2.95232 1.37958 0 0
M  V30 22 C -2.46391 2.22553 0 0
M  V30 23 C -1.48709 2.22553 0 0
M  V30 24 O -3.90779 1.17648 0 0
M  V30 25 C -4.0099 0.205016 0 0
M  V30 26 O -3.35628 0.930934 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 17
M  V30 2 1 1 2
M  V30 3 1 2 6
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 3 16
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 12
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 9 15
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 10 13
M  V30 17 2 11 12
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 16 17
M  V30 21 1 16 18
M  V30 22 1 18 23
M  V30 23 2 18 19
M  V30 24 1 19 20
M  V30 25 1 20 26
M  V30 26 2 20 21
M  V30 27 1 21 22
M  V30 28 1 21 24
M  V30 29 2 22 23
M  V30 30 1 24 25
M  V30 31 1 25 26
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
黑芝麻	Black Sesame	Semen Sesami Nigrum
辽细辛	Manchurian Wildginger	Asarum heterotropoides var. mandshuricum
细辛	all-grass Manchurian wildginger	Herba Asari
辛夷	Magnoliae Flos	-

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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