CAS号:487-91-2-蟾蜍特尼定 - Bufotenidine-科华智慧

1. 主信息

英文名:	Bufotenidine
中文名:	蟾蜍特尼定
CAS编号:	487-91-2
化学分子式：	C₁₃H₁₈N₂O
化学分子量：	218.29 g/mol
SMILES：	C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)[O-]
来源：	蟾酥
结构类型：	-
其它名称或标识：	-

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≥95%	1920	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 34 35 0 0 0 0 0 0 0999 V2000 2.9995 -2.8120 -0.1154 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5929 -0.4380 0.1495 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5936 2.3960 0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2509 0.1407 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 0.4996 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4089 -0.7867 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 0.5885 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 -1.6943 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 1.0241 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 0.2424 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 2.3330 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 1.1342 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4089 -1.1323 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 0.7180 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 -1.5630 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7314 -0.6503 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 -0.6102 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 1.0234 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 -0.3570 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9115 1.2755 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5607 0.1269 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3708 -1.1988 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8524 -1.5261 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 0.6933 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3711 0.2253 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3583 1.5399 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 -1.4317 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 -2.3439 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 -2.2027 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 3.2315 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1052 3.2456 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 -1.8376 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 1.4281 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7558 -0.9801 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 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 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 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 2 1 -1 2 1

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4. 国际命名与标识

4.1 IUPAC Name

3-[2-(trimethylazaniumyl)ethyl]-1H-indol-5-olate

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

4.3 InChlKey

HIYGARYIJIZXGW-UHFFFAOYSA-N

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 CHG=-1
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
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