CAS号:78886-66-5-羟基-γ-山椒素 - Hydroxy-Gamma-Sanshool-科华智慧

1. 主信息

英文名:	Hydroxy-Gamma-Sanshool
中文名:	羟基-γ-山椒素
CAS编号:	78886-66-5
化学分子式：	C₁₈H₂₇NO₂
化学分子量：	289.4 g/mol
SMILES：	CC=CC=CC=CCCC=CC=CC(=O)NCC(C)(C)O
来源：	花椒
结构类型：	酰胺类
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)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	3600	点击购买	-20℃，避光，干燥保存	现货	-
科华智慧	10mg	鉴别	1440	点击购买	-20℃，避光，干燥保存	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 48 47 0 0 0 0 0 0 0999 V2000 -5.5799 0.6367 1.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1069 -1.5498 -0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2499 0.5312 -1.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0335 1.4293 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6726 0.7216 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3754 2.8054 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5540 1.5681 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 -0.5994 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -2.5737 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 -0.5444 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2243 -2.6923 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -2.5614 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 -1.5557 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0931 -1.5560 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1138 -1.6018 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 -0.4505 1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7934 -0.0825 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4801 1.0692 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4724 1.4378 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1604 2.5879 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1872 2.9803 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0227 1.3008 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1498 -0.2649 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6527 3.4547 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6681 3.3024 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2832 2.7233 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9681 2.1694 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8347 2.0352 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0361 0.5839 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7319 1.2706 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8286 1.0910 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 -1.6756 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6073 -3.4303 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 0.3293 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 -2.8247 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9638 -3.6353 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 -3.4348 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -2.4244 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5056 -0.6890 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 -1.7748 2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 0.2454 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9826 -0.7690 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3026 1.7729 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6559 0.7367 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9844 3.2961 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1545 3.1285 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3125 2.2231 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8970 3.9199 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 31 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 2 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2E,4E,8Z,10E,12E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide

4.2 InChl

InChI=1S/C18H27NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h4-9,12-15,21H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8-,13-12+,15-14+

4.3 InChlKey

CRPPMKFSMRODIQ-JDXPBYPHSA-N

4.4 Canonical SMILES

CC=CC=CC=CCCC=CC=CC(=O)NCC(C)(C)O

4.5 lsomeric SMILES

C/C=C/C=C/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 12.1244 -1 0 0
M  V30 2 C 12.1244 -4.2466e-15 0 0
M  V30 3 C 11.2583 0.5 0 0
M  V30 4 C 10.3923 -3.71925e-15 0 0
M  V30 5 C 9.52628 0.5 0 0
M  V30 6 C 8.66025 -2.96985e-15 0 0
M  V30 7 C 7.79423 0.5 0 0
M  V30 8 C 6.9282 -2.22045e-15 0 0
M  V30 9 C 6.06218 0.5 0 0
M  V30 10 C 5.19615 -1.47105e-15 0 0
M  V30 11 C 4.33013 0.5 0 0
M  V30 12 C 3.4641 -7.21645e-16 0 0
M  V30 13 C 2.59808 0.5 0 0
M  V30 14 C 1.73205 6.93889e-16 0 0
M  V30 15 O 0.866025 0.5 0 0
M  V30 16 N 1.73205 -1 0 0
M  V30 17 C 0.866025 -1.5 0 0
M  V30 18 C -2.4037e-16 -1 0 0
M  V30 19 C -1 -1 0 0
M  V30 20 C -0.5 -1.86603 0 0
M  V30 21 O 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 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 18 21
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