CAS号:33783-80-1-- - Pangelin-科华智慧

1. 主信息

英文名:	Pangelin
中文名:	-
CAS编号:	33783-80-1
化学分子式：	C₁₆H₁₄O₅
化学分子量：	286.28 g/mol
SMILES：	CC(=C)C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O
来源：	-
结构类型：	香豆素类
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	20mg	HPLC≥98%	3360	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 37 0 1 0 0 0 0 0999 V2000 1.1528 0.4836 0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -3.6283 -0.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6697 0.3809 -0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 2.1445 -1.5536 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8616 2.3355 -0.0314 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 -0.2087 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 -1.6113 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 0.4547 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -2.2882 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 -0.2783 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8294 0.9271 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 1.6696 -0.3709 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4349 -1.6695 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 -2.6111 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3412 1.9006 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0913 0.8130 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 -3.8133 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5268 2.5113 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7797 1.7619 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 -0.4438 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5056 1.1698 1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 1.6018 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0506 0.0795 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8374 2.5480 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 -2.2311 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 -2.4791 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 2.4871 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 -4.8380 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 3.5889 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 -1.1381 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3231 -0.9697 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1062 -0.2070 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 2.7235 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 2.0760 2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2119 0.5634 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 12 1 0 0 0 0 4 33 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 17 2 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[(2R)-2-hydroxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one

4.2 InChl

InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3/t12-/m0/s1

4.3 InChlKey

BVMOMQJYQYBMKL-LBPRGKRZSA-N

4.4 Canonical SMILES

CC(=C)C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O

4.5 lsomeric SMILES

CC(=C)[C@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.780994 -4.30902 0 0
M  V30 2 C 0.0850311 -4.80902 0 0
M  V30 3 C 0.0850311 -5.80902 0 0
M  V30 4 C 0.951057 -4.30902 0 0
M  V30 5 C 0.951057 -3.30902 0 0
M  V30 6 O 1.81708 -2.80902 0 0
M  V30 7 C 1.81708 -1.80902 0 0
M  V30 8 C 2.68311 -1.30902 0 0
M  V30 9 C 3.54913 -1.80902 0 0
M  V30 10 C 4.41516 -1.30902 0 0
M  V30 11 C 4.41516 -0.309017 0 0
M  V30 12 O 5.28118 0.190983 0 0
M  V30 13 O 3.54913 0.190983 0 0
M  V30 14 C 2.68311 -0.309017 0 0
M  V30 15 C 1.81708 0.190983 0 0
M  V30 16 C 0.951057 -0.309017 0 0
M  V30 17 C 0.951057 -1.30902 0 0
M  V30 18 C 1.11022e-15 -1.61803 0 0
M  V30 19 C -0.587785 -0.809017 0 0
M  V30 20 O 0 -0 0 0
M  V30 21 O 1.81708 -4.80902 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 5
M  V30 5 1 4 21
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 17
M  V30 9 2 7 8
M  V30 10 1 8 14
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 2 11 12
M  V30 15 1 11 13
M  V30 16 1 13 14
M  V30 17 2 14 15
M  V30 18 1 15 16
M  V30 19 1 16 20
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 19 20
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