CAS号:72229-40-4-亚麻氰苷 - Linustatin-科华智慧

1. 主信息

英文名:	Linustatin
中文名:	亚麻氰苷
CAS编号:	72229-40-4
化学分子式：	C₁₆H₂₇NO₁₁
化学分子量：	409.39 g/mol
SMILES：	CC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	linustatin

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	-	4800	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 55 56 0 1 0 0 0 0 0999 V2000 -1.8245 0.2149 0.1769 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4964 0.4762 0.6447 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -0.9357 0.1391 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5513 1.2609 -0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 -3.0627 1.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6363 -3.4543 -0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2059 -0.9845 -0.5141 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4567 -2.5712 -1.3705 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 -1.0475 -2.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0258 0.4594 -0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4704 2.1850 2.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4618 2.4204 -0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4435 -0.7322 1.1764 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8580 -2.1411 0.7457 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3568 -2.1989 0.4497 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7810 -1.0638 -0.4821 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7392 -1.1992 -1.0963 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1284 -0.8462 0.2598 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2526 -0.9827 -1.0979 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6159 0.3887 -0.5282 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2372 0.2820 -0.0026 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9077 0.6268 0.8077 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0662 -0.6204 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1618 2.0341 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0764 2.5445 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7347 2.9362 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4418 3.5362 -1.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6143 2.4751 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9186 -0.4631 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 -2.4611 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9450 -2.1735 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 -1.2757 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 -0.6131 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 -1.5630 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7576 -1.7845 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3455 1.1673 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7373 0.5163 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2486 -0.0892 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 -1.2996 2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 0.4077 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 2.7967 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2257 2.2133 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0342 -2.7905 2.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3448 -4.1528 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4431 -0.2446 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 -3.1090 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7006 -0.8929 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2742 -0.2232 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8101 2.7240 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 2.4317 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6068 4.0089 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 3.5739 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 3.2288 -2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0848 4.5476 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 2.0194 2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 14 1 0 0 0 0 5 43 1 0 0 0 0 6 15 1 0 0 0 0 6 44 1 0 0 0 0 7 16 1 0 0 0 0 7 45 1 0 0 0 0 8 17 1 0 0 0 0 8 46 1 0 0 0 0 9 19 1 0 0 0 0 9 47 1 0 0 0 0 10 20 1 0 0 0 0 10 48 1 0 0 0 0 11 24 1 0 0 0 0 11 55 1 0 0 0 0 12 28 3 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropanenitrile

4.2 InChl

InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1

4.3 InChlKey

FERSMFQBWVBKQK-CXTTVELOSA-N

4.4 Canonical SMILES

CC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O

4.5 lsomeric SMILES

CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.9641 -3.86603 0 0
M  V30 2 C -3.4641 -3 0 0
M  V30 3 C -2.59808 -3.5 0 0
M  V30 4 C -2.9641 -2.13397 0 0
M  V30 5 N -2.4641 -1.26795 0 0
M  V30 6 O -4.33013 -2.5 0 0
M  V30 7 C -4.33013 -1.5 0 0
M  V30 8 C -5.19615 -1 0 0
M  V30 9 C -5.19615 -3.9968e-15 0 0
M  V30 10 C -4.33013 0.5 0 0
M  V30 11 C -3.4641 -3.33067e-15 0 0
M  V30 12 O -3.4641 -1 0 0
M  V30 13 C -2.59808 0.5 0 0
M  V30 14 O -1.73205 -1.9984e-15 0 0
M  V30 15 C -0.866025 0.5 0 0
M  V30 16 C -0.866025 1.5 0 0
M  V30 17 C -2.9976e-15 2 0 0
M  V30 18 C 0.866025 1.5 0 0
M  V30 19 C 0.866025 0.5 0 0
M  V30 20 O 0 0 0 0
M  V30 21 C 1.73205 5.55112e-16 0 0
M  V30 22 O 1.73205 -1 0 0
M  V30 23 O 1.73205 2 0 0
M  V30 24 O -3.77476e-15 3 0 0
M  V30 25 O -1.73205 2 0 0
M  V30 26 O -4.33013 1.5 0 0
M  V30 27 O -6.06218 0.5 0 0
M  V30 28 O -6.06218 -1.5 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 2 4
M  V30 4 1 2 6
M  V30 5 3 4 5
M  V30 6 1 6 7
M  V30 7 1 7 12
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 8 28
M  V30 11 1 9 10
M  V30 12 1 9 27
M  V30 13 1 10 11
M  V30 14 1 10 26
M  V30 15 1 11 12
M  V30 16 1 11 13
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 15 20
M  V30 20 1 15 16
M  V30 21 1 16 17
M  V30 22 1 16 25
M  V30 23 1 17 18
M  V30 24 1 17 24
M  V30 25 1 18 19
M  V30 26 1 18 23
M  V30 27 1 19 20
M  V30 28 1 19 21
M  V30 29 1 21 22
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
祁州一枝蒿	Horseweed Fleabane	Conyza canadensis
亚麻子	Linseed	Semen Lini

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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