CAS号:58115-31-4-橙黄胡椒酰胺乙酸酯

1. 主信息

英文名:	Aurantiamide
中文名:	橙黄胡椒酰胺乙酸酯
CAS编号:	58115-31-4
化学分子式：	C₂₅H₂₆N₂O₃
化学分子量：	402.5 g/mol
SMILES：	C1=CC=C(C=C1)CC(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
来源：	合成化合物
结构类型：	-
其它名称或标识：	aurantiamide

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	5mg	HPLC≥98%	1600	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 56 58 0 1 0 0 0 0 0999 V2000 -3.9387 2.6788 0.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8781 0.8727 1.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 -2.4646 -1.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3663 1.4161 -0.2825 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 -1.1184 0.4119 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 2.8231 -0.0796 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7427 -0.8600 0.2325 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6611 3.6830 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6174 -1.8726 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 0.5512 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0783 3.1378 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 3.4004 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0222 -1.9466 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 4.1167 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 2.4230 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -1.9112 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0161 -1.1145 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3269 -2.8464 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8286 -2.1019 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 3.8556 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8183 2.1619 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3144 -1.1825 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6253 -2.9144 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 2.8783 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6191 -2.0823 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 -3.2518 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5065 -1.1308 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8438 -3.4309 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -1.3098 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5215 -2.4599 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 3.0511 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 -0.9208 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 4.7480 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 3.5197 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 -1.6532 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1705 -2.8740 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4498 1.0597 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3733 2.6601 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 4.2185 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 -0.7606 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 4.8786 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 1.8582 -2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 -0.4096 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 -3.4977 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8484 2.8923 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3015 4.4123 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3514 1.4012 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 -0.5342 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8626 -3.6144 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5192 2.6737 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6299 -2.1350 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9859 -4.0218 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -0.2118 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3644 -4.3265 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 -0.5513 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5701 -2.5987 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 45 1 0 0 0 0 2 10 2 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 37 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 40 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 14 41 1 0 0 0 0 15 21 2 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 0 0 0 0 18 23 2 0 0 0 0 18 44 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 24 2 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 25 2 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

4.2 InChl

InChI=1S/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1

4.3 InChlKey

KSVKECXWDNCRTM-GOTSBHOMSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)CC(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3

4.5 lsomeric SMILES

C1=CC=C(C=C1)C[C@@H](CO)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 30 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 4.5 0 0
M  V30 2 C 1.73205 4 0 0
M  V30 3 C 0.866025 4.5 0 0
M  V30 4 C 0.866025 5.5 0 0
M  V30 5 C 1.73205 6 0 0
M  V30 6 C 2.59808 5.5 0 0
M  V30 7 C -3.55271e-15 6 0 0
M  V30 8 C -0.866025 5.5 0 0
M  V30 9 C -1.73205 6 0 0
M  V30 10 O -2.59808 5.5 0 0
M  V30 11 N -0.866025 4.5 0 0
M  V30 12 C -1.73205 4 0 0
M  V30 13 O -2.59808 4.5 0 0
M  V30 14 C -1.73205 3 0 0
M  V30 15 C -2.59808 2.5 0 0
M  V30 16 C -3.4641 3 0 0
M  V30 17 C -3.4641 4 0 0
M  V30 18 C -4.33013 4.5 0 0
M  V30 19 C -5.19615 4 0 0
M  V30 20 C -5.19615 3 0 0
M  V30 21 C -4.33013 2.5 0 0
M  V30 22 N -0.866025 2.5 0 0
M  V30 23 C -0.866025 1.5 0 0
M  V30 24 O -1.73205 1 0 0
M  V30 25 C -1.55431e-15 1 0 0
M  V30 26 C 0.866025 1.5 0 0
M  V30 27 C 1.73205 1 0 0
M  V30 28 C 1.73205 2.33147e-15 0 0
M  V30 29 C 0.866025 -0.5 0 0
M  V30 30 C -0 -0 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 4 5
M  V30 6 1 4 7
M  V30 7 2 5 6
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 8 11
M  V30 11 1 9 10
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 12 14
M  V30 15 1 14 15
M  V30 16 1 14 22
M  V30 17 1 15 16
M  V30 18 1 16 21
M  V30 19 2 16 17
M  V30 20 1 17 18
M  V30 21 2 18 19
M  V30 22 1 19 20
M  V30 23 2 20 21
M  V30 24 1 22 23
M  V30 25 2 23 24
M  V30 26 1 23 25
M  V30 27 1 25 30
M  V30 28 2 25 26
M  V30 29 1 26 27
M  V30 30 2 27 28
M  V30 31 1 28 29
M  V30 32 2 29 30
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
海藻	seaweed	Sargassum
连钱草	Glechomae Herba	-
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