CAS号:526-07-8-芝麻林素 - Sesamolin-科华智慧

1. 主信息

英文名:	Sesamolin
中文名:	芝麻林素
CAS编号:	526-07-8
化学分子式：	C₂₀H₁₈O₇
化学分子量：	370.4 g/mol
SMILES：	C1C2C(COC2OC3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6
来源：	-
结构类型：	木质素类
其它名称或标识：	sesamolin

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%	576	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 45 50 0 1 0 0 0 0 0999 V2000 1.4918 -0.8473 -1.4991 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 0.3786 0.9968 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 -1.5035 0.3697 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5088 -1.0171 -0.5269 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1345 1.1661 0.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7925 1.0461 -1.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1456 1.1000 0.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0532 -0.6454 0.8455 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0561 -1.5887 0.2313 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6701 0.0435 -0.3794 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1941 -0.7192 0.0786 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7110 -1.9732 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1821 0.2529 1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 0.3797 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 -0.5755 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 1.6540 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5525 -0.8591 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4286 -0.2219 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 1.9866 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7860 1.0247 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9830 -0.2442 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3347 -0.8315 1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5861 -0.1309 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2072 0.3917 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5708 -0.1807 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9798 0.4225 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0205 1.4917 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 -1.1651 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 -2.4676 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 0.9604 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 -0.3049 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 -2.8139 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -2.2399 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 -0.2081 2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6104 1.2443 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 -1.5683 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7353 2.3943 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 2.9673 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3976 -0.2694 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9816 -1.3164 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2421 0.0015 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1622 -0.5947 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1821 -0.1537 2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8639 1.0732 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0658 2.5852 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 12 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 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 25 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1

4.3 InChlKey

ZZMNWJVJUKMZJY-AFHBHXEDSA-N

4.4 Canonical SMILES

C1C2C(COC2OC3=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]2OC3=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 27 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.977777 0.106666 0 0
M  V30 2 C 1.38526 1.01433 0 0
M  V30 3 C -0.186534 1.71997 0 0
M  V30 4 C 0.221073 2.62791 0 0
M  V30 5 O 1.19885 2.73457 0 0
M  V30 6 C 1.79287 1.92227 0 0
M  V30 7 O 2.78265 2.0263 0 0
M  V30 8 C 3.64455 1.52868 0 0
M  V30 9 C 4.50645 2.0263 0 0
M  V30 10 C 5.36835 1.52868 0 0
M  V30 11 C 5.36835 0.533446 0 0
M  V30 12 C 4.50645 0.0358278 0 0
M  V30 13 C 3.64455 0.533446 0 0
M  V30 14 O 6.31488 0.225901 0 0
M  V30 15 C 6.64237 0.961453 0 0
M  V30 16 O 6.1691 1.61284 0 0
M  V30 17 C -0.594019 0.812305 0 0
M  V30 18 O 0 -0 0 0
M  V30 19 C -1.58351 0.708306 0 0
M  V30 20 C -1.58351 -0.286631 0 0
M  V30 21 C -2.44515 -0.784099 0 0
M  V30 22 C -3.30679 -0.286631 0 0
M  V30 23 C -3.30679 0.708306 0 0
M  V30 24 C -2.44515 1.20577 0 0
M  V30 25 O -4.04617 -0.952374 0 0
M  V30 26 C -3.64149 -1.86129 0 0
M  V30 27 O -3.43463 -0.888099 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 18
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 17
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 13
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 10 16
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 1 11 14
M  V30 18 2 12 13
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 1 17 18
M  V30 22 1 17 19
M  V30 23 1 19 24
M  V30 24 2 19 20
M  V30 25 1 20 21
M  V30 26 1 21 27
M  V30 27 2 21 22
M  V30 28 1 22 23
M  V30 29 1 22 25
M  V30 30 2 23 24
M  V30 31 1 25 26
M  V30 32 1 26 27
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
白芝麻	Oriental Sesame (white seed)	Sesamum indicum [Syn. Sesamum orientale ]
甘松	rdostachys Root	Radix seu Rhizoma rdostachyos
黑芝麻	Black Sesame	Semen Sesami Nigrum
胡麻花	Heloniopsis umbellata Baker	-
胡麻叶	Oriental Sesame Leaf	Sesamum indicum
麻油	Sesame Oil	Oleum Sesami
芝麻	white seed of Oriental Sesame	Semen Sesami
芝麻壳	Agrimonia pilosa baicalein	-

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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