CAS号:54383-28-7-北美鹅掌楸尼定碱

1. 主信息

英文名:	Lirinidine
中文名:	北美鹅掌楸尼定碱
CAS编号:	54383-28-7
化学分子式：	C₁₈H₁₉NO₂
化学分子量：	281.3 g/mol
SMILES：	CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)O)OC
来源：	合成化合物
结构类型：	-
其它名称或标识：	lirinidine lirinidine, (+-)-isomer lirinidine, (R)-isomer

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	1280	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 40 43 0 1 0 0 0 0 0999 V2000 -0.9753 2.8596 -0.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 1.9776 -0.4146 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3052 -3.1815 -0.1521 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7041 -1.7993 0.2210 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4213 -0.7783 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 -1.3334 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7608 -1.2087 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 -3.5326 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 -2.6739 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 0.6040 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 0.0882 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 1.0324 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7873 -0.2710 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 1.5172 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 -4.1712 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4912 1.0851 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6753 0.4648 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 2.3425 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0376 1.7709 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 2.7072 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1035 2.5004 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 -1.7768 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7581 -1.3836 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 -1.9812 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 -3.4098 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 -4.5829 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9940 -2.8472 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -2.9796 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 -0.6029 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 -4.1276 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 -4.0419 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 -5.1857 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 -0.2611 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9996 3.1123 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 2.0561 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3329 3.7234 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 3.2931 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5849 1.6995 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8652 3.2289 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3561 3.0047 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 37 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 11 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 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(6aS)-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol

4.2 InChl

InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(21-2)18(20)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/t14-/m0/s1

4.3 InChlKey

YXVXMURDCBMPRH-AWEZNQCLSA-N

4.4 Canonical SMILES

CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)O)OC

4.5 lsomeric SMILES

CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=CC=C43)O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.39872 -2.26891 0 0
M  V30 2 N 2.38909 -1.35433 0 0
M  V30 3 C 3.17398 -0.895781 0 0
M  V30 4 C 3.17001 0.0123207 0 0
M  V30 5 C 2.37542 0.471083 0 0
M  V30 6 C 2.36872 1.38387 0 0
M  V30 7 C 1.57975 1.83298 0 0
M  V30 8 C 0.794869 1.37443 0 0
M  V30 9 C 0.789572 0.46129 0 0
M  V30 10 C 1.59053 0.0125303 0 0
M  V30 11 C 1.59087 -0.91026 0 0
M  V30 12 C 0.801299 -1.37155 0 0
M  V30 13 C 0.0168628 -0.919424 0 0
M  V30 14 C -0.77095 -1.39374 0 0
M  V30 15 C -1.57563 -0.948631 0 0
M  V30 16 C -1.59249 -0.0292072 0 0
M  V30 17 C -0.804676 0.445108 0 0
M  V30 18 C 0 -0 0 0
M  V30 19 O 0.00292689 1.83201 0 0
M  V30 20 O 1.57465 2.7408 0 0
M  V30 21 C 0.666831 2.7357 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 2 7 8
M  V30 10 1 7 20
M  V30 11 1 8 9
M  V30 12 1 8 19
M  V30 13 1 9 18
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 11 12
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 2 15 16
M  V30 22 1 16 17
M  V30 23 2 17 18
M  V30 24 1 20 21
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
番荔枝	Custard Apple	Annona squamosa
浮萍	all-grass of Common Ducksmeat	Herba Spirodelae
荷叶	Lotus leaf	Folium Nelumbinis
厚朴	bark of Officil magnolia	Cortex Magnoliae officilis

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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