CAS号:2086-83-1-小檗碱 - Berberine-科华智慧

1. 主信息

英文名:	Berberine
中文名:	小檗碱
CAS编号:	2086-83-1
化学分子式：	C₂₀H₁₈NO₄+
化学分子量：	336.4 g/mol
SMILES：	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
来源：	-
结构类型：	-
其它名称或标识：	Berberine Umbellatine

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%	70	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 43 47 0 0 0 0 0 0 0999 V2000 -6.1547 0.0362 -0.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0317 -2.0625 0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 1.4610 0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7974 -0.7744 -0.1678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 1.2172 0.2729 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6730 2.4499 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 2.5374 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 0.0317 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 1.2841 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 0.0533 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 1.2972 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 -1.1117 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 0.1867 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 -1.0458 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1000 1.3436 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 -1.1157 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8012 0.1699 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1603 -1.0251 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6552 0.2729 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 -2.1742 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 -0.8549 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2944 -1.3820 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8288 -2.0777 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 2.2905 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4476 -1.0075 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 3.3241 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 2.3849 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 2.6327 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 3.4223 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 2.2760 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -2.0626 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 2.2839 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 -2.0847 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 -3.1393 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8304 -1.8184 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8875 -1.5397 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 -2.9613 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 3.2253 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 2.5247 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3027 1.8058 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2449 -2.0234 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1218 -0.2772 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5251 -0.8976 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 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 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 19 21 2 0 0 0 0 20 23 2 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M CHG 1 5 1

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4. 国际命名与标识

4.1 IUPAC Name

16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene

4.2 InChl

InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1

4.3 InChlKey

YBHILYKTIRIUTE-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 7.87926 2.69098 0 0
M  V30 2 O 7.01323 3.19098 0 0
M  V30 3 C 6.14721 2.69098 0 0
M  V30 4 C 6.14721 1.69098 0 0
M  V30 5 C 5.28118 1.19098 0 0
M  V30 6 C 5.28118 0.190983 0 0
M  V30 7 N 4.41516 -0.309017 0 0 CHG=1
M  V30 8 C 3.54913 0.190983 0 0
M  V30 9 C 3.54913 1.19098 0 0
M  V30 10 C 4.41516 1.69098 0 0
M  V30 11 C 4.41516 2.69098 0 0
M  V30 12 C 5.28118 3.19098 0 0
M  V30 13 C 2.68311 -0.309017 0 0
M  V30 14 C 1.81708 0.190983 0 0
M  V30 15 C 0.951057 -0.309017 0 0
M  V30 16 C 0.951057 -1.30902 0 0
M  V30 17 C 1.81708 -1.80902 0 0
M  V30 18 C 2.68311 -1.30902 0 0
M  V30 19 C 3.54913 -1.80902 0 0
M  V30 20 C 4.41516 -1.30902 0 0
M  V30 21 O -5.55112e-16 -1.61803 0 0
M  V30 22 C -0.587785 -0.809017 0 0
M  V30 23 O 0 -0 0 0
M  V30 24 O 7.01323 1.19098 0 0
M  V30 25 C 7.01323 0.190983 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 3 12
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 24
M  V30 7 1 5 10
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 20
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 13
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 2 11 12
M  V30 17 1 13 18
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 15 23
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 1 16 21
M  V30 24 2 17 18
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 24 25
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
白蔹	root of Japanese Ampelopsis	Radix Ampelopsis
白茅根	Golden-seal	Hydrastis canadensis
白屈菜	Chelidonii Herba	-
白屈菜根	Radix Chelidonii maji	-
白药子	Radix Stephaniae Cepharanthae.	-
瓣蕊唐松草	Petalformed Meadowrue	Thalictrum petaloideum
长距延胡索	Longspur Corydalis	Corydalis longicalcarata
齿瓣延胡索	Toothedpetal Corydalis	Corydalis remota [Syn. Corydalis bulbosa var. typi
川黄连	rhizome of Chinese Goldthread	Rhizoma Coptidis
川楝子	Szechwan Chiberry Fruit	Fructus Meliae Toosendan

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7. 相关靶点

基因靶点	靶点位置	参考文献
ANXA5	4q27	25682924
BAX	19q13.33	25682924
CASP3	4q35.1	21496227
CASP3	4q35.1	28990249
CCNA1	13q13.3	25682924
CCNB1	5q13.2	25682924
CDK1	10q21.2	25682924
CDK4	12q14.1	25682924
CDKN1A	6p21.2	25682924
DNM1L	12p11.21	31037132

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8. 相关疾病

疾病名称	疾病类型	参考文献
Carcinoma, Ovarian Epithelial	disease	28990249
Diabetes Mellitus, Experimental	disease	27067643
Diabetes Mellitus, Experimental	disease	20304443
Glucose tolerance test	phenotype	20304443
Hyperglycemia	disease	27067643
Insulin Resistance	phenotype	22019891
Insulin Resistance	phenotype	20304443
Left Ventricular Hypertrophy	disease	31371114
Neoplasms, Glandular and Epithelial	group	28990249
ovarian neoplasm	disease	28990249

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