CAS号:84-26-4-吴茱萸次碱 - Rutaecarpine-科华智慧

1. 主信息

英文名:	Rutaecarpine
中文名:	吴茱萸次碱
CAS编号:	84-26-4
化学分子式：	C₁₈H₁₃N₃O
化学分子量：	287.3 g/mol
SMILES：	C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4
来源：	吴茱萸
结构类型：	吲哚类生物碱
其它名称或标识：	8,13-dihydroindolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one rutaecarpine rutecarpine

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%	160	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	560	点击购买	2-8℃	现货	-
科华智慧	1g	98%	256	点击购买	2-8℃	现货	-
科华智慧	5g	98%	864	点击购买	2-8℃	现货	-
科华智慧	25g	98%	2400	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 35 39 0 0 0 0 0 0 0999 V2000 -2.8618 2.5842 0.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 1.2274 0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 -1.3396 0.1876 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 -1.1494 0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 0.8511 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 2.2209 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 -0.2068 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 2.3722 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -0.0851 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 0.3506 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 -1.0274 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 1.4769 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1946 0.2728 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 0.9279 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5865 -0.9868 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1969 -1.8557 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5814 0.1108 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 -1.2593 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5881 0.3960 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3967 -2.1255 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3812 -0.7478 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 -2.0073 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0112 2.9808 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 2.3776 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 2.4438 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 3.3026 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 -2.2688 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5642 1.9944 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0999 -2.9231 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5701 0.5516 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3472 -1.8755 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0711 1.3688 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9477 -3.1155 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4631 -0.6572 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4053 -2.8982 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 27 1 0 0 0 0 4 9 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 20 2 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

4.2 InChl

InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2

4.3 InChlKey

ACVGWSKVRYFWRP-UHFFFAOYSA-N

4.4 Canonical SMILES

C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.68153 -1.94209 0 0
M  V30 2 C -2.52213 -1.45677 0 0
M  V30 3 N -2.52219 -0.485524 0 0
M  V30 4 C -1.68165 -0.000101782 0 0
M  V30 5 N -1.68176 0.97054 0 0
M  V30 6 C -2.52242 1.45576 0 0
M  V30 7 C -2.52254 2.4264 0 0
M  V30 8 C -3.3632 2.91162 0 0
M  V30 9 C -4.20374 2.4262 0 0
M  V30 10 C -4.20362 1.45556 0 0
M  V30 11 C -3.36296 0.970336 0 0
M  V30 12 C -3.36285 -0.000305292 0 0
M  V30 13 O -4.2447 -0.509587 0 0
M  V30 14 C -0.840541 -0.485422 0 0
M  V30 15 C -0.840483 -1.45667 0 0
M  V30 16 C 0.841163 -1.45657 0 0
M  V30 17 C 1.68227 -1.94189 0 0
M  V30 18 C 2.52281 -1.45647 0 0
M  V30 19 C 2.52275 -0.485219 0 0
M  V30 20 C 1.68215 0.000101813 0 0
M  V30 21 C 0.841105 -0.485321 0 0
M  V30 22 N 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 15
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 3 12
M  V30 5 1 3 4
M  V30 6 2 4 5
M  V30 7 1 4 14
M  V30 8 1 5 6
M  V30 9 1 6 11
M  V30 10 2 6 7
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 14 22
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 1 16 21
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 19 20
M  V30 25 2 20 21
M  V30 26 1 21 22
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
波士吴茱萸	Guizhou Evodia	Evodia rutaecarpa var. bodinieri
臭草	Common Rue	Ruta graveolens
灯台叶	Folium Wrightiae Laevis	-
黄柏	Amur Corktree Equivalent plant: Phellodendron chin	Phellodendron amurense
黄柏	Phellodendron bark	Cortex Phellodendri
毛脉吴茱萸	-	-
秦艽	root of Largeleaf Gentian	Radix Gentiae macrophyllae
青风藤	Caulis Sinomenii	-
日本黄柏	JapanCorktree	Phellodendron japonicum
三七	Sanchi	Radix Notoginseng

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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