CAS号:5843-65-2-去甲乌药碱 - Higenamine-科华智慧

1. 主信息

英文名:	Higenamine
中文名:	去甲乌药碱
CAS编号:	5843-65-2
化学分子式：	C₁₆H₁₇NO₃
化学分子量：	271.31 g/mol
SMILES：	C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O
来源：	-
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	1(S)-norcoclaurine 1-(p-hydroxybenzyl)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline higenamine higenamine hydrobromide, (+-)-isomer higenamine hydrochloride, (S)-isomer

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	20mg	HPLC≥98%	118	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 37 39 0 1 0 0 0 0 0999 V2000 3.6642 2.8294 0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5241 0.7941 -0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2431 0.7290 0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2554 -1.8469 0.7518 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 -0.4372 0.4094 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4862 -0.1175 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 -1.1455 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0070 -2.5902 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 -2.7669 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 -0.0281 -0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 1.2174 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 0.1731 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7863 -0.8250 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 1.5260 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 0.5056 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 -0.8978 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6919 1.4285 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4749 -0.7105 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0379 1.6159 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9295 0.5465 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 0.1450 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 -3.1650 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 -2.9932 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 -2.6386 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 -3.7960 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 -0.7429 -1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 0.9131 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 -2.0594 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1938 2.0167 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 -1.6237 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 -1.8788 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 2.2682 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1599 -1.5509 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3859 2.5973 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 3.3969 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0204 -0.0364 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7132 -0.1150 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 35 1 0 0 0 0 2 15 1 0 0 0 0 2 36 1 0 0 0 0 3 20 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

4.2 InChl

InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2

4.3 InChlKey

WZRCQWQRFZITDX-UHFFFAOYSA-N

4.4 Canonical SMILES

C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 -1.5 0 0
M  V30 2 C 3.4641 -2 0 0
M  V30 3 N 2.59808 -1.5 0 0
M  V30 4 C 2.59808 -0.5 0 0
M  V30 5 C 3.4641 4.44089e-16 0 0
M  V30 6 C 3.4641 1 0 0
M  V30 7 C 4.33013 1.5 0 0
M  V30 8 C 5.19615 1 0 0
M  V30 9 C 5.19615 2.22045e-15 0 0
M  V30 10 C 4.33013 -0.5 0 0
M  V30 11 O 6.06218 1.5 0 0
M  V30 12 O 4.33013 2.5 0 0
M  V30 13 C 1.73205 -0 0 0
M  V30 14 C 0.866025 -0.5 0 0
M  V30 15 C 0.866025 -1.5 0 0
M  V30 16 C 9.99201e-16 -2 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 C -0.866025 -0.5 0 0
M  V30 19 C -0 -0 0 0
M  V30 20 O -1.73205 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 10
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 13
M  V30 7 1 5 10
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 12
M  V30 12 1 8 9
M  V30 13 1 8 11
M  V30 14 2 9 10
M  V30 15 1 13 14
M  V30 16 1 14 19
M  V30 17 2 14 15
M  V30 18 1 15 16
M  V30 19 2 16 17
M  V30 20 1 17 18
M  V30 21 1 17 20
M  V30 22 2 18 19
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
草乌头	Radix Aconiti	-
侧子	Radix Aconiti carmichaeli	-
常山	root of antifebrile Dichroa	Radix Dichroae
川乌	root of Common Monkshood	Radix Aconiti
地肤子	fruit of Belvedere	Fructus Kochiae
冬虫夏草	Chinese Caterpillar Fungus	Cordyceps
粉萆薢	Dioscoreae Hypoglaucae Rhizoma	-
浮萍	all-grass of Common Ducksmeat	Herba Spirodelae
附子	Common Monkshood Daughter Root	Radix Aconiti Lateralis
海南粗榧	Hainan Plumyew	Cephalotaxus hainanensis [Syn. Cephalotaxus mannii

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7. 相关靶点

基因靶点	靶点位置	参考文献
ADRB2	5q32	26746354
AKT1	14q32.33	26746354
CASP3	4q35.1	26746354
CASP9	1p36.21	26746354
PIK3CA	3q26.32	26746354
PIK3CB	3q22.3	26746354
PIK3CD	1p36.22	26746354
PIK3CG	7q22.3	26746354
PIK3R1	5q13.1	26746354

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8. 相关疾病

疾病名称	疾病类型	参考文献
Myocardial Reperfusion Injury	phenotype	26746354

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