CAS号:60657-23-0-华蟾蜍色胺 - Cinobufotenine-科华智慧

1. 主信息

英文名:	Cinobufotenine
中文名:	华蟾蜍色胺
CAS编号:	60657-23-0
化学分子式：	C₁₃H₁₉N₂O+
化学分子量：	219.30 g/mol
SMILES：	C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)O
来源：	-
结构类型：	-
其它名称或标识：	bufotenium cinobufotenine cinobufotenine bromide cinobufotenine chloride

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%	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 35 36 0 0 0 0 0 0 0999 V2000 3.0263 2.8769 -0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5955 0.4437 0.1491 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5871 -2.4062 0.1579 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 -0.1379 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 -0.4988 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3503 -0.5800 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 0.7913 1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 1.7012 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 -1.0259 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1126 -0.2507 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -1.1461 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 -2.3385 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 1.1231 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 -0.7346 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 1.5493 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 0.6331 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 0.6117 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 -1.0203 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2742 0.3588 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9158 -1.2708 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3636 -1.5324 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3734 -0.2149 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8828 -0.6835 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8558 1.5285 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3733 1.2057 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 -0.1233 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 2.3493 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 1.4397 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3265 2.2104 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 -3.2356 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 -3.2577 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6361 1.8464 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2438 -1.4473 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 0.9725 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9747 2.9992 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 35 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 16 34 1 0 0 0 0 M CHG 1 2 1

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4. 国际命名与标识

4.1 IUPAC Name

2-(5-hydroxy-1H-indol-3-yl)ethyl-trimethylazanium

4.2 InChl

InChI=1S/C13H18N2O/c1-15(2,3)7-6-10-9-14-13-5-4-11(16)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3/p+1

4.3 InChlKey

HIYGARYIJIZXGW-UHFFFAOYSA-O

4.4 Canonical SMILES

C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1 -1 0 0
M  V30 2 N 1 -0 0 0 CHG=1
M  V30 3 C 2 -0 0 0
M  V30 4 C 1 1 0 0
M  V30 5 C 0 0 0 0
M  V30 6 C -0.5 0.866025 0 0
M  V30 7 C -1.5 0.866025 0 0
M  V30 8 C -2.08779 0.0570084 0 0
M  V30 9 N -3.03884 0.366025 0 0
M  V30 10 C -3.03884 1.36603 0 0
M  V30 11 C -2.08779 1.67504 0 0
M  V30 12 C -1.87987 2.65319 0 0
M  V30 13 C -2.62302 3.32232 0 0
M  V30 14 C -3.57407 3.0133 0 0
M  V30 15 C -3.78199 2.03516 0 0
M  V30 16 O -2.41511 4.30047 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 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 11
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 15
M  V30 12 2 10 11
M  V30 13 1 11 12
M  V30 14 2 12 13
M  V30 15 1 13 14
M  V30 16 1 13 16
M  V30 17 2 14 15
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

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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