CAS号:18696-26-9-芥子碱 - Sinapine-科华智慧

1. 主信息

英文名:	Sinapine
中文名:	芥子碱
CAS编号:	18696-26-9
化学分子式：	C₁₆H₂₄NO₅+
化学分子量：	310.36 g/mol
SMILES：	C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC
来源：	-
结构类型：	其他生物碱类
其它名称或标识：	4-hydroxy-3,5-dimethoxycinnamate choline sinapine sinapine bisulphate sinapine, monosulfate salt sinapine, thiocyanate salt

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%	512	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	768	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 46 46 0 0 0 0 0 0 0999 V2000 2.8135 -0.0661 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 2.0586 0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3054 1.8269 -0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 -2.6598 0.4292 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8162 -0.8888 0.0965 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5284 -0.3633 -0.2092 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0771 -0.8123 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8126 0.1526 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4435 -1.5411 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7803 0.7474 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 0.3559 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8826 0.8918 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 0.2694 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 0.5143 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 1.0145 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1687 -0.8475 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9722 1.4158 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2823 0.9424 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4789 -1.3209 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5356 -0.4260 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6830 2.1403 -1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 -3.4041 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 -1.1884 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -1.6434 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3523 1.1330 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4430 -0.5773 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8970 0.2630 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2213 -1.9000 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4823 -1.2040 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2512 -2.3258 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4122 0.4240 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2941 1.6709 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8603 0.9210 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 0.7377 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 1.1712 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -0.7778 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 2.0690 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3748 -1.5724 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 2.4840 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8054 -1.8532 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8491 2.6068 -1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0115 1.2400 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5154 2.8482 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9568 -4.4443 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 -3.0174 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 -3.3716 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 5 20 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M CHG 1 6 1

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4. 国际命名与标识

4.1 IUPAC Name

2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium

4.2 InChl

InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1

4.3 InChlKey

HUJXHFRXWWGYQH-UHFFFAOYSA-O

4.4 Canonical SMILES

C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC

4.5 lsomeric SMILES

C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1 -1 0 0
M  V30 2 N 1 -0 0 0 CHG=1
M  V30 3 C 2 -0 0 0
M  V30 4 C 1 1 0 0
M  V30 5 C 0 0 0 0
M  V30 6 C -0.5 0.866025 0 0
M  V30 7 O -1.5 0.866025 0 0
M  V30 8 C -2 1.73205 0 0
M  V30 9 O -1.5 2.59808 0 0
M  V30 10 C -3 1.73205 0 0
M  V30 11 C -3.5 2.59808 0 0
M  V30 12 C -4.5 2.59808 0 0
M  V30 13 C -5 1.73205 0 0
M  V30 14 C -6 1.73205 0 0
M  V30 15 C -6.5 2.59808 0 0
M  V30 16 C -6 3.4641 0 0
M  V30 17 C -5 3.4641 0 0
M  V30 18 O -6.5 4.33013 0 0
M  V30 19 C -7.5 4.33013 0 0
M  V30 20 O -7.5 2.59808 0 0
M  V30 21 O -6.5 0.866025 0 0
M  V30 22 C -7.5 0.866025 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 11 12
M  V30 12 1 12 17
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 14 21
M  V30 17 1 15 16
M  V30 18 1 15 20
M  V30 19 2 16 17
M  V30 20 1 16 18
M  V30 21 1 18 19
M  V30 22 1 21 22
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
白芥子	White Mustard Seed	Sinapis alba
地梢瓜	Bastardtoadflaxlike Swallowwort	Cynanchum thesioides
海风藤	stem of Kadsura Pepper	Caulis Piperis Kadsurae；Caulis Piperis futokadsura
黑豆	Black bean	Semen Glycine Max
黄芩	root of Baikal skullcap	Radix Scutellariae
茴香茎叶	Fennel Stem and Leaf	Foeniculum vulgare
芥子	Mustard Seed	Semen Sipis
莱菔子	Radish Seed	Semen Raphani
老鼠瓜	Common Caper	Capparis spinosa
南方欧石楠	Spanish Heath	Erica australis

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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