CAS号:2566-97-4-甲基反亚油酸甲酯 - Methyl linolelaidate-科华智慧

1. 主信息

英文名:	Methyl linolelaidate
中文名:	甲基反亚油酸甲酯
CAS编号:	2566-97-4
化学分子式：	C₁₉H₃₄O₂
化学分子量：	294.5 g/mol
SMILES：	CCCCCC=CCC=CCCCCCCCC(=O)OC
来源：	合成化合物
结构类型：	-
其它名称或标识：	9,11-octadecadienoic acid, 13-hydroperoxy-, methyl ester, (9Z,11E) 9,12-octadecadienoic acid (9Z,12Z)-, methyl ester, hydroperoxide methyl (9Z,11E)-13-hydroperoxy-9,11-octadecadienoate methyl 13-hydroperoxy-cis,trans-9,11-octadecadienoate methyl linoleate 13-hydroperoxide, (9Z,11E)-

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	100mg	GC≥98%	432	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 54 0 0 0 0 0 0 0999 V2000 4.3072 -1.0352 -1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 -0.5607 0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 -3.0550 0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 -2.4636 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8242 -2.6698 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9075 -2.8226 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 -3.2343 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2175 -2.2737 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 -2.8421 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1244 2.9095 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 3.4756 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2528 -0.7735 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1315 3.3788 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 3.0939 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4705 -0.0693 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5021 1.4303 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 -1.3492 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4927 2.7989 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 2.0025 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 3.7116 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6420 0.3480 -1.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 -2.6958 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 -4.1474 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5763 -1.3746 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 -2.8381 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -3.0485 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -1.5774 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 -3.9141 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 -2.4473 1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 -2.8814 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 -4.3283 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0467 -2.6133 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3861 -2.7029 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2544 -3.2067 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 -3.3143 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 3.2257 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 1.8133 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 3.1255 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 4.5695 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1070 -0.2470 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 3.1055 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 4.4723 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9424 3.4080 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 2.0031 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6121 -0.5937 -1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1770 1.7457 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9312 1.8270 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9682 3.0586 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6639 1.7522 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6148 4.8046 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3692 3.4044 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 3.3922 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 0.4640 -2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 0.6761 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 0.9548 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 17 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 2 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (9E,12E)-octadeca-9,12-dienoate

4.2 InChl

InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7+,11-10+

4.3 InChlKey

WTTJVINHCBCLGX-ZDVGBALWSA-N

4.4 Canonical SMILES

CCCCCC=CCC=CCCCCCCCC(=O)OC

4.5 lsomeric SMILES

CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC

4.6 SDF文件

补充中

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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
白芍	White peony root	Radix Paeoniae Alba
楮实子	Broussonetiae Fructus	-
防风	root of Divaricate Saposhnikovia	Radix Saposhnikoviae divaricatae
葛花	flower bud of lobed kudzuvine	flos puerariae lobatae
枸杞子	fruit of Chinese Wolfberry	Fructus Lycii
厚朴	bark of Officil magnolia	Cortex Magnoliae officilis
黄芩	root of Baikal skullcap	Radix Scutellariae
菊花	Chrysanthemum Flower	Flos Chrysanthemi
罗汉果	Grosvenor Momordica Fruit	Fructus Momordicae
马兜铃	Dutohmanspipe Fruit	Fructus Aristolochiae

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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