CAS号:130-86-9-原阿片碱 - Protopine-科华智慧

1. 主信息

英文名:	Protopine
中文名:	原阿片碱
CAS编号:	130-86-9
化学分子式：	C₂₀H₁₉NO₅
化学分子量：	353.4 g/mol
SMILES：	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3
来源：	延胡索飞龙掌血钩藤博落回灰绿黄堇
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	4,6,7,14-tetrahydro-5-methyl-bis(1,3)benzodioxolo(4,5-c-5',6'-g)azecin-13(5H)-one fumarine protopine protopine hydrochloride protopine mesylate

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%	200	点击购买	2-8℃,避光	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 45 49 0 1 0 0 0 0 0999 V2000 -4.5286 -1.3137 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8824 0.6430 -0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 -0.5140 -0.4377 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0964 1.7929 -0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1356 0.8303 2.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.6860 -0.6414 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.5980 -1.4244 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 -0.1508 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4922 -2.6349 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 -2.0577 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7774 1.1224 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 -0.9607 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 1.3555 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 0.4010 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7668 -0.1966 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 0.8486 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 0.9194 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 -1.3189 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6102 2.2564 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 -2.1764 -1.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 1.3867 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 -0.3302 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 0.9850 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0018 2.1618 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8605 -0.7752 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1624 0.8363 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 -1.3293 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 -2.2962 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -2.9589 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 -3.5379 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 -2.8814 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -1.7190 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0742 0.9099 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 2.4306 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -2.3518 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 3.2346 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 -1.4576 -2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -3.1376 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1307 -2.3008 -2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 2.4295 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6201 3.0392 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3901 -0.9798 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3862 -1.2808 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4987 0.8643 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9984 1.1252 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 17 2 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one

4.2 InChl

InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3

4.3 InChlKey

GPTFURBXHJWNHR-UHFFFAOYSA-N

4.4 Canonical SMILES

CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.76079 1.30902 0 0
M  V30 2 N 5.17301 0.5 0 0
M  V30 3 C 4.22195 0.809017 0 0
M  V30 4 C 3.27089 0.5 0 0
M  V30 5 C 2.68311 -0.309017 0 0
M  V30 6 C 1.81708 0.190983 0 0
M  V30 7 C 0.951057 -0.309017 0 0
M  V30 8 C 0.951057 -1.30902 0 0
M  V30 9 C 1.81708 -1.80902 0 0
M  V30 10 C 2.68311 -1.30902 0 0
M  V30 11 C 3.27089 -2.11803 0 0
M  V30 12 O 2.68311 -2.92705 0 0
M  V30 13 C 4.22195 -2.42705 0 0
M  V30 14 C 5.17301 -2.11803 0 0
M  V30 15 C 5.76079 -1.30902 0 0
M  V30 16 C 5.76079 -0.309017 0 0
M  V30 17 C 6.75531 -1.41355 0 0
M  V30 18 C 7.16205 -2.32709 0 0
M  V30 19 C 6.57426 -3.13611 0 0
M  V30 20 C 5.57974 -3.03158 0 0
M  V30 21 O 8.15657 -2.22256 0 0
M  V30 22 C 8.36448 -1.24441 0 0
M  V30 23 O 7.49846 -0.744415 0 0
M  V30 24 O 2.10942e-15 -1.61803 0 0
M  V30 25 C -0.587785 -0.809017 0 0
M  V30 26 O 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 16
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 26
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 8 24
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 1 13 14
M  V30 18 1 14 20
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 1 15 17
M  V30 22 1 17 23
M  V30 23 2 17 18
M  V30 24 1 18 19
M  V30 25 1 18 21
M  V30 26 2 19 20
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 24 25
M  V30 30 1 25 26
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
白屈菜	Chelidonii Herba	-
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
川楝子	Szechwan Chiberry Fruit	Fructus Meliae Toosendan
大叶唐松草	Faber Meadowrue Equivalent plant: Thalictrum acuti	Thalictrum faberi
大枣	Jujube Chinese date	Fructus Zizyphi Jujubae
东北延胡索	Amur Corydalis Equivalent plant: Corydalis repens	Corydalis ambigua var. amurensis [Syn. Corydalis a
对叶元胡	Ledeour Corydalis	Corydalis ledebouriana

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7. 相关靶点

基因靶点	靶点位置	参考文献
BCL2	18q21.33	22033245
CDK1	10q21.2	22033245
MCL1	1q21.2	22033245

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8. 相关疾病

疾病名称	疾病类型	参考文献
Neoplasms, Hormone-Dependent	phenotype	22033245
Prostatic Neoplasms	group	22033245

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