CAS号:487-93-4-蟾蜍色胺 - Bufotenine-科华智慧

1. 主信息

英文名:	Bufotenine
中文名:	蟾蜍色胺
CAS编号:	487-93-4
化学分子式：	C₁₂H₁₆N₂O
化学分子量：	204.27 g/mol
SMILES：	CN(C)CCC1=CNC2=C1C=C(C=C2)O
来源：	蟾酥
结构类型：	-
其它名称或标识：	5 Hydroxy N,N dimethyltryptamine 5-Hydroxy-N,N-dimethyltryptamine Bufotenin Bufotenine Dimethylserotonin

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

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 31 32 0 0 0 0 0 0 0999 V2000 2.6626 2.9208 0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8639 0.2745 -0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 -2.3990 -0.1229 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6724 -0.5574 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3299 -1.0462 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8317 -0.2523 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5544 -0.2332 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 -1.1253 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -2.3613 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 1.1295 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1677 -0.6839 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 1.5856 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6605 0.6156 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7221 1.4413 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 0.6912 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 -1.3072 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 0.3213 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 -1.1483 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 0.4887 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5582 -3.2741 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 -3.2397 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3107 1.8303 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 -1.3795 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7877 -0.2610 -1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2022 1.4163 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6666 0.9356 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6960 1.9221 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0436 2.1964 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3885 1.1605 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4116 1.0610 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 3.3958 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 31 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[2-(dimethylamino)ethyl]-1H-indol-5-ol

4.2 InChl

InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3

4.3 InChlKey

VTTONGPRPXSUTJ-UHFFFAOYSA-N

4.4 Canonical SMILES

CN(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 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.74413 4.66219 0 0
M  V30 2 N 1.76599 4.45427 0 0
M  V30 3 C 1.09685 5.19742 0 0
M  V30 4 C 1.45697 3.50322 0 0
M  V30 5 C 2.1261 2.76007 0 0
M  V30 6 C 1.81708 1.80902 0 0
M  V30 7 C 2.40487 1 0 0
M  V30 8 N 1.81708 0.190983 0 0
M  V30 9 C 0.866025 0.5 0 0
M  V30 10 C 0.866025 1.5 0 0
M  V30 11 C 3.33067e-16 2 0 0
M  V30 12 C -0.866025 1.5 0 0
M  V30 13 C -0.866025 0.5 0 0
M  V30 14 C 0 -0 0 0
M  V30 15 O -1.73205 2 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 4 5
M  V30 5 1 5 6
M  V30 6 1 6 10
M  V30 7 2 6 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 9 14
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 12 13
M  V30 15 1 12 15
M  V30 16 2 13 14
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
蟾蜍	Toad	Bufo bufo gargarizans, Bufo melanostictus
蟾酥	Toad Skin Secretion Cake	Bufo bufo gargarizans, Bufo melanostictus
芦竹根	Giantreed Rhizome	Arundo donax

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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