CAS号:129636-38-0-L-γ-谷氨酰-S-[(4-羟基苯基)甲基]-L-半胱氨酰甘氨酸

1. 主信息

英文名:	S-(4-Hydroxybenzyl)glutathione
中文名:	L-γ-谷氨酰-S-[(4-羟基苯基)甲基]-L-半胱氨酰甘氨酸
CAS编号:	129636-38-0
化学分子式：	C₁₇H₂₃N₃O₇S
化学分子量：	413.4 g/mol
SMILES：	C1=CC(=CC=C1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	1440	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 51 51 0 1 0 0 0 0 0999 V2000 -1.3007 -0.0123 -0.3194 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 1.1471 -1.9922 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 3.0446 1.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -1.9363 2.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5459 -3.2547 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5392 -4.8265 1.0251 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2653 2.8777 0.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8949 4.8655 1.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6452 1.3195 -0.1739 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 3.7764 -0.4854 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2650 -1.2486 -0.3049 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 2.0149 -0.8518 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0621 -0.2065 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7605 0.2196 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4206 1.0548 -1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0502 -0.8709 0.4214 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8185 0.9414 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0766 2.9912 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2544 -0.9831 -1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4765 -2.1497 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 -2.0049 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 4.7591 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4306 -1.6725 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6362 -3.2857 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2406 -2.6205 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4462 -4.2338 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7484 -3.9013 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0928 4.1954 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 2.6228 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8202 -0.8922 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5342 0.6736 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2249 -0.6543 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9794 0.8881 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 1.6064 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 0.4030 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 1.0796 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3249 -0.1904 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 -1.4858 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8747 -0.3102 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 3.6824 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6850 -0.4187 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9545 -1.6151 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 5.5514 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 5.1655 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8254 -0.6777 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6231 -3.5572 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2541 -2.3555 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0509 -5.2280 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 -2.7638 2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0388 -5.6551 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0998 2.5344 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 17 2 0 0 0 0 3 18 2 0 0 0 0 4 20 1 0 0 0 0 4 49 1 0 0 0 0 5 20 2 0 0 0 0 6 27 1 0 0 0 0 6 50 1 0 0 0 0 7 28 1 0 0 0 0 7 51 1 0 0 0 0 8 28 2 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 10 40 1 0 0 0 0 11 16 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 28 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 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)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-hydroxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4.2 InChl

InChI=1S/C17H23N3O7S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-28-8-10-1-3-11(21)4-2-10/h1-4,12-13,21H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1

4.3 InChlKey

GZQWDMACVJFPRW-STQMWFEESA-N

4.4 Canonical SMILES

C1=CC(=CC=C1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O

4.5 lsomeric SMILES

C1=CC(=CC=C1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 -0.5 0 0
M  V30 2 C -1.73205 -8.60423e-16 0 0
M  V30 3 C -1.73205 1 0 0
M  V30 4 C -0.866025 1.5 0 0
M  V30 5 C -9.36252e-16 1 0 0
M  V30 6 C -0 -0 0 0
M  V30 7 C 0.866025 -0.5 0 0
M  V30 8 S 0.866025 -1.5 0 0
M  V30 9 C 1.73205 -2 0 0
M  V30 10 C 2.59808 -1.5 0 0
M  V30 11 C 2.59808 -0.5 0 0
M  V30 12 O 1.73205 2.85882e-15 0 0
M  V30 13 N 3.4641 4.16334e-15 0 0
M  V30 14 C 3.4641 1 0 0
M  V30 15 C 4.33013 1.5 0 0
M  V30 16 O 5.19615 1 0 0
M  V30 17 O 4.33013 2.5 0 0
M  V30 18 N 3.4641 -2 0 0
M  V30 19 C 4.33013 -1.5 0 0
M  V30 20 O 4.33013 -0.5 0 0
M  V30 21 C 5.19615 -2 0 0
M  V30 22 C 6.06218 -1.5 0 0
M  V30 23 C 6.9282 -2 0 0
M  V30 24 C 7.79423 -1.5 0 0
M  V30 25 O 7.79423 -0.5 0 0
M  V30 26 O 8.66025 -2 0 0
M  V30 27 N 6.9282 -3 0 0
M  V30 28 O -2.59808 1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 28
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 10 18
M  V30 14 2 11 12
M  V30 15 1 11 13
M  V30 16 1 13 14
M  V30 17 1 14 15
M  V30 18 2 15 16
M  V30 19 1 15 17
M  V30 20 1 18 19
M  V30 21 2 19 20
M  V30 22 1 19 21
M  V30 23 1 21 22
M  V30 24 1 22 23
M  V30 25 1 23 24
M  V30 26 1 23 27
M  V30 27 2 24 25
M  V30 28 1 24 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

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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