CAS号:56121-42-7-金色酰胺醇酯 - Asperglaucide-科华智慧

1. 主信息

英文名:	Asperglaucide
中文名:	金色酰胺醇酯
CAS编号:	56121-42-7
化学分子式：	C₂₇H₂₈N₂O₄
化学分子量：	444.5 g/mol
SMILES：	CC(=O)OCC(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
来源：	-
结构类型：	酰胺类
其它名称或标识：	asperglaucide aurantiamide acetate lyciumamide N-benzoyl-1-phenylalanyl-1-phenylalaninol acetate N-benzoyl-Phe-Phe-ol-acetate

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	HPLC≥98%	1600	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 61 63 0 1 0 0 0 0 0999 V2000 3.8832 -1.1535 -0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 -0.1870 1.9982 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3408 0.2715 -1.4287 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8673 -1.0382 1.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 -0.4485 0.2813 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 1.5781 0.3975 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7021 -1.6990 0.7265 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3324 1.4733 0.2340 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5171 -2.7935 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4055 2.6956 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 0.2086 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 -1.5042 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 -3.3549 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 2.8564 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 -2.7750 -1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 -4.4532 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 0.9586 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 2.2507 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 3.6100 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -3.2934 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 -4.9717 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0974 1.1854 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1607 2.3989 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 3.7581 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4739 -4.3919 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 3.1525 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 -0.9479 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0343 1.1192 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5124 1.4642 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8261 -0.5885 -1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3860 1.3319 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8641 1.6768 1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8008 1.6107 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -2.0048 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 1.3676 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2074 -3.6254 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 -2.4204 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 -0.0434 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 3.6080 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 2.6493 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 -0.7113 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6038 -2.4337 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 2.1498 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6008 -1.9224 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 -4.9122 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 1.6750 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 4.0845 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 -2.8420 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 -5.8263 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 1.9381 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 4.3444 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4820 -4.7951 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3456 3.2690 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7305 0.9073 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8228 1.4916 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8979 -1.4824 -1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8265 -0.1744 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 0.1725 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1155 1.2810 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1889 1.8861 2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8535 1.7746 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 27 1 0 0 0 0 2 11 2 0 0 0 0 3 17 2 0 0 0 0 4 27 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 38 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 45 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 19 47 1 0 0 0 0 20 25 2 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 29 32 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate

4.2 InChl

InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25-/m0/s1

4.3 InChlKey

VZPAURMDJZOGHU-DQEYMECFSA-N

4.4 Canonical SMILES

CC(=O)OCC(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3

4.5 lsomeric SMILES

CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 -5 0 0
M  V30 2 C 6.06218 -4.5 0 0
M  V30 3 O 6.9282 -5 0 0
M  V30 4 O 6.06218 -3.5 0 0
M  V30 5 C 5.19615 -3 0 0
M  V30 6 C 5.19615 -2 0 0
M  V30 7 C 6.06218 -1.5 0 0
M  V30 8 C 6.9282 -2 0 0
M  V30 9 C 6.9282 -3 0 0
M  V30 10 C 7.79423 -3.5 0 0
M  V30 11 C 8.66025 -3 0 0
M  V30 12 C 8.66025 -2 0 0
M  V30 13 C 7.79423 -1.5 0 0
M  V30 14 N 4.33013 -1.5 0 0
M  V30 15 C 4.33013 -0.5 0 0
M  V30 16 O 5.19615 8.88178e-15 0 0
M  V30 17 C 3.4641 6.88338e-15 0 0
M  V30 18 C 3.4641 1 0 0
M  V30 19 C 4.33013 1.5 0 0
M  V30 20 C 5.19615 1 0 0
M  V30 21 C 6.06218 1.5 0 0
M  V30 22 C 6.06218 2.5 0 0
M  V30 23 C 5.19615 3 0 0
M  V30 24 C 4.33013 2.5 0 0
M  V30 25 N 2.59808 -0.5 0 0
M  V30 26 C 1.73205 3.33067e-15 0 0
M  V30 27 O 1.73205 1 0 0
M  V30 28 C 0.866025 -0.5 0 0
M  V30 29 C 0.866025 -1.5 0 0
M  V30 30 C 4.44089e-15 -2 0 0
M  V30 31 C -0.866025 -1.5 0 0
M  V30 32 C -0.866025 -0.5 0 0
M  V30 33 C 0 0 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 6 14
M  V30 8 1 7 8
M  V30 9 1 8 13
M  V30 10 2 8 9
M  V30 11 1 9 10
M  V30 12 2 10 11
M  V30 13 1 11 12
M  V30 14 2 12 13
M  V30 15 1 14 15
M  V30 16 2 15 16
M  V30 17 1 15 17
M  V30 18 1 17 18
M  V30 19 1 17 25
M  V30 20 1 18 19
M  V30 21 1 19 24
M  V30 22 2 19 20
M  V30 23 1 20 21
M  V30 24 2 21 22
M  V30 25 1 22 23
M  V30 26 2 23 24
M  V30 27 1 25 26
M  V30 28 2 26 27
M  V30 29 1 26 28
M  V30 30 1 28 33
M  V30 31 2 28 29
M  V30 32 1 29 30
M  V30 33 2 30 31
M  V30 34 1 31 32
M  V30 35 2 32 33
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
败酱草	All - grass of Dahurian Patrinia	Herba Patriniae
川射干	Iridis Tectori Rhizoma	-
凤尾草	all - grass of Chinese Brake	Herba Pteridis multifidae
了哥王根	Wikstroemiae Indicae Rasix	-
铁苋菜	Copperleaf Herb	Herba Acalyphae
知母	rhizome of Common Amarrhe	Rhizoma Anemarrhee

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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