CAS号:38853-67-7-四氢表小檗碱 - Sinactine-科华智慧

1. 主信息

英文名:	Sinactine
中文名:	四氢表小檗碱
CAS编号:	38853-67-7
化学分子式：	C₂₀H₂₁NO₄
化学分子量：	339.4 g/mol
SMILES：	COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)OC
来源：	-
结构类型：	-
其它名称或标识：	-

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%	1152	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 50 0 1 0 0 0 0 0999 V2000 4.9471 1.2345 -0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1862 -0.7361 0.1752 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4777 -2.1002 -0.3435 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7581 0.2751 0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 1.4265 -0.0006 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.1017 0.1757 -0.4253 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5696 -0.9931 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1466 2.6131 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 1.4496 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 0.1959 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 2.6844 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0787 -0.9568 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7436 0.2275 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 1.4031 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 0.2015 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3814 -0.9702 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 -2.1031 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 1.4136 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 -0.9243 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7660 -0.9483 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2143 -2.0915 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4087 0.2415 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2460 0.6338 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9664 -2.3918 -1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2423 0.0396 1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 0.0384 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 -1.9491 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2639 -0.9798 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 2.5928 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 3.5251 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 2.3315 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 1.5326 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0739 3.5173 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 2.8879 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 -1.9094 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 -3.0114 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 2.3445 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7801 -2.9740 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8081 1.2174 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 0.6707 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1356 -2.5029 -2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6463 -1.6051 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5171 -3.3354 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9483 -0.9563 1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3341 0.0946 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8659 0.8033 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 21 2 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

16,17-dimethoxy-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene

4.2 InChl

InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3

4.3 InChlKey

UWEHVAXMSWXKRW-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C5=C(C=C4)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 1
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 4.41516 1.69098 0 0
M  V30 7 C 3.54913 1.19098 0 0
M  V30 8 C 3.54913 0.190983 0 0
M  V30 9 C 2.68311 -0.309017 0 0
M  V30 10 C 1.81708 0.190983 0 0
M  V30 11 C 1.81708 1.19098 0 0
M  V30 12 N 2.68311 1.69098 0 0
M  V30 13 C 2.68311 2.69098 0 0
M  V30 14 C 3.54913 3.19098 0 0
M  V30 15 C 4.41516 2.69098 0 0
M  V30 16 C 5.28118 3.19098 0 0
M  V30 17 C 0.951057 -0.309017 0 0
M  V30 18 C 0.951057 -1.30902 0 0
M  V30 19 C 1.81708 -1.80902 0 0
M  V30 20 C 2.68311 -1.30902 0 0
M  V30 21 O -1.33227e-15 -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 16
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 24
M  V30 7 2 5 6
M  V30 8 1 6 15
M  V30 9 1 6 7
M  V30 10 1 7 12
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 20
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 10 17
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 2 15 16
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 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
丹爵床	Simple Rostellularia	Justicia simplex
丽春花	Corn Poppy	Papaver commutatum [Syn. Papaver rhoeas ]
青风藤	Caulis Sinomenii	-

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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