CAS号:485-49-4-荷包牡丹碱 - Bicuculline-科华智慧

1. 主信息

英文名:	Bicuculline
中文名:	荷包牡丹碱
CAS编号:	485-49-4
化学分子式：	C₂₀H₁₇NO₆
化学分子量：	367.4 g/mol
SMILES：	CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
来源：	-
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	6-(5,6,7,8-Tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)furo(3,4-e)1,3-benzodioxol-8(6H)one Bicuculline

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%	288	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 44 49 0 1 0 0 0 0 0999 V2000 0.3395 1.2896 0.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2393 2.4536 -0.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8173 0.8616 0.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6752 1.8564 -0.1986 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8991 -0.2210 -0.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 3.0446 0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 -2.2598 -0.5011 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.4885 -0.8022 -0.4677 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4096 -0.1567 0.6001 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9416 -0.4115 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 -2.9616 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 -1.3442 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4624 -2.7704 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -0.4236 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5187 0.7709 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3579 0.8993 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5238 -2.8366 -1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2073 -0.9662 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 1.8629 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6748 1.2361 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5479 -1.6324 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5741 0.3290 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 0.7863 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5646 -0.4028 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 -1.6233 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5976 2.2090 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9609 1.2131 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -0.3819 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 -0.3972 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 -2.6121 1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -4.0327 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8779 -3.1015 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8989 -3.4027 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6788 1.6314 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 -2.3886 -2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 -2.6939 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 -3.9106 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9335 -1.6740 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 -2.5760 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5003 -2.5489 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2658 2.4016 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8464 2.9046 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6289 1.6175 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3786 1.4449 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 26 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 27 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 20 22 2 0 0 0 0 21 25 2 0 0 0 0 21 39 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one

4.2 InChl

InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1

4.3 InChlKey

IYGYMKDQCDOMRE-ZWKOTPCHSA-N

4.4 Canonical SMILES

CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3

4.5 lsomeric SMILES

CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.20725 -3.66913 0 0
M  V30 2 N -3.34122 -3.16913 0 0
M  V30 3 C -2.4752 -3.66913 0 0
M  V30 4 C -1.60917 -3.16913 0 0
M  V30 5 C -1.60917 -2.16913 0 0
M  V30 6 C -0.743145 -1.66913 0 0
M  V30 7 C -0.743145 -0.669131 0 0
M  V30 8 C -1.60917 -0.169131 0 0
M  V30 9 C -2.4752 -0.669131 0 0
M  V30 10 C -2.4752 -1.66913 0 0
M  V30 11 C -3.34122 -2.16913 0 0
M  V30 12 C -4.20725 -1.66913 0 0
M  V30 13 C -5.12079 -2.07587 0 0
M  V30 14 C -5.78992 -1.33272 0 0
M  V30 15 C -6.76807 -1.54063 0 0
M  V30 16 C -7.07709 -2.49169 0 0
M  V30 17 C -6.40796 -3.23484 0 0
M  V30 18 C -5.42981 -3.02692 0 0
M  V30 19 O -8.07709 -2.49169 0 0
M  V30 20 C -8.3861 -1.54063 0 0
M  V30 21 O -7.57709 -0.952849 0 0
M  V30 22 C -5.28992 -0.466697 0 0
M  V30 23 O -5.69666 0.446848 0 0
M  V30 24 O -4.31177 -0.674609 0 0
M  V30 25 O -1.40126 0.809017 0 0
M  V30 26 C -0.406737 0.913545 0 0
M  V30 27 O 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
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 27
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 8 25
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 24
M  V30 17 1 12 13
M  V30 18 1 13 18
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 1 14 22
M  V30 22 1 15 21
M  V30 23 2 15 16
M  V30 24 1 16 17
M  V30 25 1 16 19
M  V30 26 2 17 18
M  V30 27 1 19 20
M  V30 28 1 20 21
M  V30 29 2 22 23
M  V30 30 1 22 24
M  V30 31 1 25 26
M  V30 32 1 26 27
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
东北延胡索	Amur Corydalis Equivalent plant: Corydalis repens	Corydalis ambigua var. amurensis [Syn. Corydalis a
槐角	pod of Japanese pagodatree	fructus Sophorae
巨紫荆	Gigantic Corydalis	Corydalis gigantea
苦地丁	all - grass of Bunge Corydalis	Herba Corydalis bungeae
连翘	Weeping Forsythia Capsule	Fructus Forsythiae
糯稻根	Glutinous Rice root	Radix Oryzae Glutinosae
沙苑子	Flatstem Milkvetch Seed	Semen Astragali Complati
升麻	Largetrifoliolious Bugbane Rhizome	Rhizoma Cimicifugae
石榴皮	Pomegrate Rind	Pericarpium Grati
五味草	Tali Corydalis	Corydalis taliensis

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7. 相关靶点

基因靶点	靶点位置	参考文献
GRIA2	4q32.1	21414928

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8. 相关疾病

疾病名称

疾病类型

参考文献

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