CAS号:6871-21-2-巴婆碱 - Asimilobine-科华智慧

1. 主信息

英文名:	Asimilobine
中文名:	巴婆碱
CAS编号:	6871-21-2
化学分子式：	C₁₇H₁₇NO₂
化学分子量：	267.32 g/mol
SMILES：	COC1=C(C=C2CCNC3C2=C1C4=CC=CC=C4C3)O
来源：	-
结构类型：	-
其它名称或标识：	asimilobine asimilobine hydrochloride, (R-isomer) asimilobine perchlorate, (R)-isomer

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	5mg	HPLC≥98%	1728	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 37 40 0 1 0 0 0 0 0999 V2000 0.4571 -2.7983 0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 -3.3782 0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 2.9747 -0.3637 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 2.0627 0.1453 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9812 0.6020 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 2.2732 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 0.2689 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 -0.4033 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4005 1.3460 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8642 2.7373 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 1.3055 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 -0.0074 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4084 -1.7430 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 -1.0746 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 -2.0741 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1464 1.7041 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4802 -0.8753 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 0.8202 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -0.4657 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 -3.2746 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3602 2.3160 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 3.3063 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 2.1172 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7920 1.3450 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 1.1153 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 2.8302 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5943 3.4953 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 2.8498 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 -1.3418 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 2.7074 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 -1.8703 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 1.1350 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 -1.1520 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -3.9438 0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 -2.4706 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0837 -3.7095 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5508 -4.0534 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1

4.3 InChlKey

NBDNEUOVIJYCGZ-CYBMUJFWSA-N

4.4 Canonical SMILES

COC1=C(C=C2CCNC3C2=C1C4=CC=CC=C4C3)O

4.5 lsomeric SMILES

COC1=C(C=C2CCN[C@H]3C2=C1C4=CC=CC=C4C3)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 23 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.22674 -3.99216 0 0
M  V30 2 O -0.776754 -3.20298 0 0
M  V30 3 C 0.00752917 -2.74453 0 0
M  V30 4 C 0.794269 -3.19876 0 0
M  V30 5 C 1.58058 -2.7456 0 0
M  V30 6 C 1.58529 -1.82866 0 0
M  V30 7 C 2.37431 -1.37081 0 0
M  V30 8 C 2.37344 -0.463545 0 0
M  V30 9 N 1.5867 -0.00932108 0 0
M  V30 10 C 0.791437 -0.456936 0 0
M  V30 11 C 0.798553 -1.37444 0 0
M  V30 12 C -0.00229848 -1.83173 0 0
M  V30 13 C -0.793736 -1.37479 0 0
M  V30 14 C -1.57933 -1.82375 0 0
M  V30 15 C -2.36094 -1.36788 0 0
M  V30 16 C -2.35695 -0.463053 0 0
M  V30 17 C -1.57136 -0.0140933 0 0
M  V30 18 C -0.789746 -0.469962 0 0
M  V30 19 C 0 0 0 0
M  V30 20 O 0.793913 -4.10908 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 12
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 20
M  V30 7 2 5 6
M  V30 8 1 6 11
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 19
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 12 13
M  V30 17 1 13 18
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 2 17 18
M  V30 23 1 18 19
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

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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