CAS号:6882-68-4-槐定碱 - Sophoridine-科华智慧

1. 主信息

英文名:	Sophoridine
中文名:	槐定碱
CAS编号:	6882-68-4
化学分子式：	C₁₅H₂₄N₂O
化学分子量：	248.36 g/mol
SMILES：	C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1
来源：	苦参
结构类型：	哌啶类生物碱
其它名称或标识：	matrine Matrine Alkaloids Matrine type Alkaloids matrine, (5beta)-isomer Matrine-type Alkaloids

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%	80	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	640	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 42 45 0 1 0 0 0 0 0999 V2000 3.3312 -1.8202 -1.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 0.4751 0.6032 N 0 0 1 0 0 0 0 0 0 0 0 0 1.5685 -0.4087 -0.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1373 0.1025 0.5879 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2471 1.2992 0.1972 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8462 -1.1190 -0.3062 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2533 0.9418 0.1057 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6252 -1.5071 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 1.9435 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 -2.3097 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0349 1.0730 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4055 -0.6617 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 1.1569 1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 2.2915 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2009 -1.9162 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 0.8559 1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 -0.7454 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 0.3487 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -0.1622 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 2.0735 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0613 -0.8755 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 1.6372 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 -1.9346 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 -2.2920 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 1.2736 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1521 2.8596 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -2.6843 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 -3.1364 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 1.3985 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 0.3555 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4644 -0.3755 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -0.9010 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 0.5059 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 2.1883 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 3.0886 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5436 2.6848 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5811 -1.7548 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7828 -2.7436 0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 0.1043 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0946 1.7538 1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8970 -0.0535 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8567 1.1562 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 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 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2R,9R,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

4.2 InChl

InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12-,13-,15+/m1/s1

4.3 InChlKey

ZSBXGIUJOOQZMP-BHPKHCPMSA-N

4.4 Canonical SMILES

C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1

4.5 lsomeric SMILES

C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@H](CCC4)CN2C(=O)C1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 21 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.00415524 0.952449 0 0
M  V30 2 C -0.831078 1.42508 0 0
M  V30 3 C -1.65385 0.945252 0 0
M  V30 4 C -2.48725 1.42642 0 0
M  V30 5 C -2.49428 2.38378 0 0
M  V30 6 C -3.32177 2.85483 0 0
M  V30 7 C -4.14498 2.37388 0 0
M  V30 8 N -4.15054 1.41615 0 0
M  V30 9 C -3.31046 0.945472 0 0
M  V30 10 C -3.31011 -0.0223831 0 0
M  V30 11 C -4.13824 -0.506201 0 0
M  V30 12 C -4.96098 -0.0319944 0 0
M  V30 13 C -4.97867 0.93233 0 0
M  V30 14 C -2.47291 -0.488143 0 0
M  V30 15 N -1.64969 -0.00719708 0 0
M  V30 16 C -0.822768 -0.479823 0 0
M  V30 17 O -0.81859 -1.43738 0 0
M  V30 18 C 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 18
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 3 15
M  V30 5 1 3 4
M  V30 6 1 4 9
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 13
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 10 14
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 16 18
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
胡芦巴	Trigonellae Semen	-
槐花	flower bud of Japanese pagodatree	flos Sophorae
槐角	pod of Japanese pagodatree	fructus Sophorae
苦地丁	all - grass of Bunge Corydalis	Herba Corydalis bungeae
苦豆草	Herba Sophorae alopecuroidis	-
苦豆根	Foxtail-like Sophora Root	Sophora alopecuroides
苦豆子	Foxtail-like Sophora	Sophora alopecuroides
苦甘草	root of Foxtail - like sophora	Herba Sophorae Alopecuroidis
苦参	root of Lightyellow sophora	Radix Sophorae flavescentis
苦参实	Lightyellow Sophora Seed	Sophora flavescens [Syn. Sophora angustfolia]

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7. 相关靶点

基因靶点	靶点位置	参考文献
EPHB2	1p36.12	28893319
MAPK1	22q11.22	28893319
MAPK8	10q11.22	28893319
ROS1	6q22.1	28893319

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8. 相关疾病

疾病名称	疾病类型	参考文献
Pancreatic Neoplasm	disease	28893319

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