CAS号:21414-41-5-萝卜硫苷 - 4-Methylsulfinylbutyl glucosinolate-科华智慧

1. 主信息

英文名:	4-Methylsulfinylbutyl glucosinolate
中文名:	萝卜硫苷
CAS编号:	21414-41-5
化学分子式：	C₁₂H₂₃NO₁₀S₃
化学分子量：	437.5 g/mol
SMILES：	CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	beta-D-glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate) glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)valerohydroximate) nO-(hydrogen sulfate), beta-D- glucoraphanin

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%	1600	点击购买	2-8℃，充氮保存	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 49 49 0 1 0 0 0 0 0999 V2000 1.2900 1.3757 2.0897 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6180 -2.5715 -0.0845 S 0 0 1 0 0 0 0 0 0 0 0 0 -2.0613 2.4051 -1.6997 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4632 -0.5070 0.2007 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5618 -0.8059 0.2435 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0275 -1.9588 -1.9695 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2937 1.5846 1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -1.7630 -1.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8544 2.0693 -0.1157 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8629 -1.8171 -0.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6835 2.3834 -1.8617 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 1.3005 -2.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 3.7638 -1.9419 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 1.9024 0.1992 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 -0.3233 -0.2148 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4674 -1.4933 -0.7447 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6017 0.3684 0.9619 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0204 -1.0594 -0.9925 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1385 0.6759 0.6276 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1416 -2.2353 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 1.6358 1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4409 1.5230 2.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9797 0.0962 2.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5133 -0.4736 1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 -1.9021 1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1167 -4.1737 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5168 0.3927 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5034 -2.3243 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 -0.2699 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9661 -0.3003 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 1.4330 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 -2.9935 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4951 -2.6945 -2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3998 -1.4637 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 -1.2294 -2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 2.1599 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 2.2068 2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 1.8566 3.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 -0.5568 3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 0.0891 3.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 -2.5287 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 0.1595 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 -0.4803 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8275 -1.9362 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1997 -2.5492 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8491 -4.0325 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5660 -4.7636 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 -4.6978 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0192 2.5639 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 10 2 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 12 2 0 0 0 0 3 13 2 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 15 1 0 0 0 0 5 34 1 0 0 0 0 6 16 1 0 0 0 0 6 35 1 0 0 0 0 7 17 1 0 0 0 0 7 36 1 0 0 0 0 8 20 1 0 0 0 0 8 41 1 0 0 0 0 9 14 1 0 0 0 0 11 49 1 0 0 0 0 14 21 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate

4.2 InChl

InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1

4.3 InChlKey

GMMLNKINDDUDCF-RFOBZYEESA-N

4.4 Canonical SMILES

CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O

4.5 lsomeric SMILES

CS(=O)CCCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.5 -0.133975 0 0
M  V30 2 S -3 -1 0 0
M  V30 3 O -3.5 -1.86603 0 0
M  V30 4 C -2 -1 0 0
M  V30 5 C -1.5 -0.133975 0 0
M  V30 6 C -0.5 -0.133975 0 0
M  V30 7 C 2.77556e-16 0.732051 0 0
M  V30 8 C 1 0.732051 0 0
M  V30 9 N 1.5 -0.133975 0 0
M  V30 10 O 1 -1 0 0
M  V30 11 S 1.11022e-16 -1 0 0
M  V30 12 O 4.44089e-16 -2 0 0
M  V30 13 O -1 -1 0 0
M  V30 14 O 0 -0 0 0
M  V30 15 S 1.5 1.59808 0 0
M  V30 16 C 2.5 1.59808 0 0
M  V30 17 C 3 2.4641 0 0
M  V30 18 C 4 2.4641 0 0
M  V30 19 C 4.5 1.59808 0 0
M  V30 20 C 4 0.732051 0 0
M  V30 21 O 3 0.732051 0 0
M  V30 22 C 4.5 -0.133975 0 0
M  V30 23 O 5.5 -0.133975 0 0
M  V30 24 O 5.5 1.59808 0 0
M  V30 25 O 4.5 3.33013 0 0
M  V30 26 O 2.5 3.33013 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 15
M  V30 10 1 9 10
M  V30 11 1 10 11
M  V30 12 2 11 12
M  V30 13 2 11 13
M  V30 14 1 11 14
M  V30 15 1 15 16
M  V30 16 1 16 21
M  V30 17 1 16 17
M  V30 18 1 17 18
M  V30 19 1 17 26
M  V30 20 1 18 19
M  V30 21 1 18 25
M  V30 22 1 19 20
M  V30 23 1 19 24
M  V30 24 1 20 21
M  V30 25 1 20 22
M  V30 26 1 22 23
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
孢子甘蓝	Brussels Sprout	Brassica oleracea var. gemmifera
橄榄	Cabbage	Brassica oleracea var. capitata
黄芩	root of Baikal skullcap	Radix Scutellariae
景天三七	Sedum Aizoon L.	-
聚散花椰菜	Cymose Brassica	Brassica oleracea var. botrytis subvar. cymosa
莱菔子	Radish Seed	Semen Raphani
麻黄	Ephedra	Herba Ephedrae

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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