CAS号:6018-52-6-乙酰金雀花碱 - 11-Acetyl-6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-diene-科华智慧

1. 主信息

英文名:	11-Acetyl-6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-diene
中文名:	乙酰金雀花碱
CAS编号:	6018-52-6
化学分子式：	C₁₃H₁₆N₂O₂
化学分子量：	232.28 g/mol
SMILES：	CC(=O)N1CC2CC(C1)C3=CC=CC(=O)N3C2
来源：	-
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	10mg	HPLC≥99%	2400	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 33 35 0 1 0 0 0 0 0999 V2000 2.4846 -0.3350 2.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -1.6503 1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -0.0971 -0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 0.4054 0.4435 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 1.9622 0.7623 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2941 1.1499 -1.4882 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5675 2.4069 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 1.0339 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 1.2876 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5472 0.2527 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 0.3789 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 -0.3481 -1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1975 -0.3285 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 -1.3771 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 -1.1236 -1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 -1.1416 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 -2.4762 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0967 2.8389 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0832 1.4563 -2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 3.0836 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 2.9589 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 0.6832 1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 1.5903 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0934 2.0682 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 0.7286 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3893 0.7848 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 -0.6377 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 -0.3941 -2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 -1.7042 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8400 -1.7258 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 -3.4107 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 -2.6260 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8912 -2.2373 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,9S)-11-acetyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

4.2 InChl

InChI=1S/C13H16N2O2/c1-9(16)14-6-10-5-11(8-14)12-3-2-4-13(17)15(12)7-10/h2-4,10-11H,5-8H2,1H3/t10-,11+/m0/s1

4.3 InChlKey

WCRIKJOQMRFVPX-WDEREUQCSA-N

4.4 Canonical SMILES

CC(=O)N1CC2CC(C1)C3=CC=CC(=O)N3C2

4.5 lsomeric SMILES

CC(=O)N1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 19 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.20781 2.22811 0 0
M  V30 2 C 2.31637 2.22829 0 0
M  V30 3 O 1.8708 3.00039 0 0
M  V30 4 N 1.54427 1.78272 0 0
M  V30 5 C 1.54404 0.891044 0 0
M  V30 6 C 0.771906 0.445455 0 0
M  V30 7 C -9.96501e-06 0.891543 0 0
M  V30 8 C 0.00011376 1.78285 0 0
M  V30 9 C 0.772252 2.22844 0 0
M  V30 10 C -0.771792 1.3374 0 0
M  V30 11 C -1.54363 1.78343 0 0
M  V30 12 C -2.31582 1.33801 0 0
M  V30 13 C -2.31618 0.44657 0 0
M  V30 14 C -1.54434 0.000539476 0 0
M  V30 15 O -1.54469 -0.890911 0 0
M  V30 16 N -0.772148 0.445954 0 0
M  V30 17 C -0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 9
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 17
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 1 8 10
M  V30 12 1 10 16
M  V30 13 2 10 11
M  V30 14 1 11 12
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 2 14 15
M  V30 18 1 14 16
M  V30 19 1 16 17
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