CAS号:38215-36-0-香豆素6 - Coumarin 6-科华智慧

1. 主信息

英文名:	Coumarin 6
中文名:	香豆素6
CAS编号:	38215-36-0
化学分子式：	C₂₀H₁₈N₂O₂S
化学分子量：	350.4 g/mol
SMILES：	CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4S3
来源：	合成化合物
结构类型：	-
其它名称或标识：	coumarin 6

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
科华智慧	25mg	HPLC≥98%	112	2-8℃	现货	-
科华智慧	500mg	>98%(HPLC)	256	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 43 46 0 0 0 0 0 0 0999 V2000 -3.1836 -0.0185 1.5755 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 1.7202 -0.1483 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 2.6248 -0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3804 -0.1341 -0.3513 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 -0.0274 -1.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 -0.3166 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2695 -1.2784 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 1.1999 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -0.6923 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 0.5841 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1368 0.7890 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 -1.6067 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 -1.7961 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2338 -0.8334 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 0.2474 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4827 -1.8104 1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 1.7239 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 0.0724 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 1.6212 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7248 -0.2078 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5632 -0.1879 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9859 -0.3627 1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7060 -0.3283 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1004 -0.4995 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9645 -0.4828 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 -2.0614 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2494 -0.9852 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9099 1.1688 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 1.9002 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4835 1.8155 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0551 -2.5068 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6716 -2.8082 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 -1.8404 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9889 -1.0784 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5507 -2.0876 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1176 -2.7021 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2887 1.7150 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9585 1.1372 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5581 2.7562 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0996 -0.3767 2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6112 -0.3167 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0858 -0.6206 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8426 -0.5907 -1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 3 19 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 18 2 0 0 0 0 5 21 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 16 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one

4.2 InChl

InChI=1S/C20H18N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h5-12H,3-4H2,1-2H3

4.3 InChlKey

VBVAVBCYMYWNOU-UHFFFAOYSA-N

4.4 Canonical SMILES

CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4S3

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 7.84175 1.59326 0 0
M  V30 2 C 6.97572 1.09326 0 0
M  V30 3 N 6.1097 1.59326 0 0
M  V30 4 C 6.1097 2.59326 0 0
M  V30 5 C 6.97572 3.09326 0 0
M  V30 6 C 5.24367 1.09326 0 0
M  V30 7 C 4.37765 1.59326 0 0
M  V30 8 C 3.51162 1.09326 0 0
M  V30 9 C 3.51162 0.0932634 0 0
M  V30 10 C 4.37765 -0.406737 0 0
M  V30 11 C 5.24367 0.0932634 0 0
M  V30 12 C 2.6456 -0.406737 0 0
M  V30 13 C 1.77957 0.0932634 0 0
M  V30 14 C 1.77957 1.09326 0 0
M  V30 15 O 0.913545 1.59326 0 0
M  V30 16 O 2.6456 1.59326 0 0
M  V30 17 C 0.913545 -0.406737 0 0
M  V30 18 N 0.809017 -1.40126 0 0
M  V30 19 C -0.169131 -1.60917 0 0
M  V30 20 C -0.669131 -2.4752 0 0
M  V30 21 C -1.66913 -2.4752 0 0
M  V30 22 C -2.16913 -1.60917 0 0
M  V30 23 C -1.66913 -0.743145 0 0
M  V30 24 C -0.669131 -0.743145 0 0
M  V30 25 S -0 -0 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 4
M  V30 4 1 3 6
M  V30 5 1 4 5
M  V30 6 1 6 11
M  V30 7 2 6 7
M  V30 8 1 7 8
M  V30 9 1 8 16
M  V30 10 2 8 9
M  V30 11 1 9 10
M  V30 12 1 9 12
M  V30 13 2 10 11
M  V30 14 2 12 13
M  V30 15 1 13 14
M  V30 16 1 13 17
M  V30 17 2 14 15
M  V30 18 1 14 16
M  V30 19 1 17 25
M  V30 20 2 17 18
M  V30 21 1 18 19
M  V30 22 1 19 24
M  V30 23 2 19 20
M  V30 24 1 20 21
M  V30 25 2 21 22
M  V30 26 1 22 23
M  V30 27 2 23 24
M  V30 28 1 24 25
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