CAS号:18309-73-4-法筚枝苷 - Fabiatrin-科华智慧

1. 主信息

英文名:	Fabiatrin
中文名:	法筚枝苷
CAS编号:	18309-73-4
化学分子式：	C₂₁H₂₆O₁₃
化学分子量：	486.4 g/mol
SMILES：	COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O
来源：	山莨菪
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	10mg	HPLC≥99%	768	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 60 63 0 1 0 0 0 0 0999 V2000 0.5378 1.2862 -0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 -0.0612 -0.7834 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 -2.2617 -1.6529 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1124 3.2083 -2.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 4.8299 0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1159 1.8894 1.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 4.5916 1.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4234 -2.6630 -0.4908 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 -1.3967 1.8213 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 -4.5528 0.0551 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 -0.4973 2.6634 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 0.0960 -1.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4585 -0.7744 -2.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 1.6764 -1.3631 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3438 2.7707 -0.9124 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5847 3.9602 -0.3240 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5622 3.5041 0.7168 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2910 2.3504 0.1898 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1109 0.4314 -1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6283 -1.2288 -1.1625 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4741 -1.7262 0.0146 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6219 -2.3923 1.1029 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6163 -3.3817 0.5102 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8672 -2.7751 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 0.8450 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 -0.3515 1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 0.9915 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7632 -0.0781 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7044 -1.4165 1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 -1.2824 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5912 -2.3564 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5017 -2.1837 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6164 -0.9181 -1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 -0.1329 3.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 2.0351 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 2.3989 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 4.5440 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 3.2175 1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 2.7137 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 0.6534 -2.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3655 -0.3186 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3007 -0.9657 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0276 -0.8803 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 -2.9204 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 -3.6890 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 -3.5389 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 -1.9809 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7641 2.5161 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 5.0901 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 4.2667 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9790 -2.9480 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5455 -0.7878 2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -5.1718 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0249 1.9223 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 -2.3464 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5245 -3.2956 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1902 -2.9808 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4312 -0.2998 4.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 0.9256 4.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1206 -0.7530 4.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 15 1 0 0 0 0 4 48 1 0 0 0 0 5 16 1 0 0 0 0 5 49 1 0 0 0 0 6 18 1 0 0 0 0 6 25 1 0 0 0 0 7 17 1 0 0 0 0 7 50 1 0 0 0 0 8 21 1 0 0 0 0 8 51 1 0 0 0 0 9 22 1 0 0 0 0 9 52 1 0 0 0 0 10 23 1 0 0 0 0 10 53 1 0 0 0 0 11 26 1 0 0 0 0 11 34 1 0 0 0 0 12 28 1 0 0 0 0 12 33 1 0 0 0 0 13 33 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one

4.2 InChl

InChI=1S/C21H26O13/c1-29-11-4-8-2-3-14(23)32-10(8)5-12(11)33-21-19(28)17(26)16(25)13(34-21)7-31-20-18(27)15(24)9(22)6-30-20/h2-5,9,13,15-22,24-28H,6-7H2,1H3/t9-,13-,15+,16-,17+,18-,19-,20+,21-/m1/s1

4.3 InChlKey

AHBJPGDMGKOLJC-OJHUANBKSA-N

4.4 Canonical SMILES

COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 -1 0 0
M  V30 2 O 6.9282 -6.21725e-15 0 0
M  V30 3 C 6.06218 0.5 0 0
M  V30 4 C 5.19615 -3.55271e-15 0 0
M  V30 5 C 4.33013 0.5 0 0
M  V30 6 C 4.33013 1.5 0 0
M  V30 7 C 5.19615 2 0 0
M  V30 8 C 6.06218 1.5 0 0
M  V30 9 C 5.19615 3 0 0
M  V30 10 C 4.33013 3.5 0 0
M  V30 11 C 3.4641 3 0 0
M  V30 12 O 2.59808 3.5 0 0
M  V30 13 O 3.4641 2 0 0
M  V30 14 O 5.19615 -1 0 0
M  V30 15 C 4.33013 -1.5 0 0
M  V30 16 C 4.33013 -2.5 0 0
M  V30 17 C 3.4641 -3 0 0
M  V30 18 C 2.59808 -2.5 0 0
M  V30 19 C 2.59808 -1.5 0 0
M  V30 20 O 3.4641 -1 0 0
M  V30 21 C 1.73205 -1 0 0
M  V30 22 O 0.866025 -1.5 0 0
M  V30 23 C 2.37987e-16 -1 0 0
M  V30 24 C -0.866025 -1.5 0 0
M  V30 25 C -1.73205 -1 0 0
M  V30 26 C -1.73205 -5.1276e-30 0 0
M  V30 27 C -0.866025 0.5 0 0
M  V30 28 O 0 0 0 0
M  V30 29 O -2.59808 0.5 0 0
M  V30 30 O -2.59808 -1.5 0 0
M  V30 31 O -0.866025 -2.5 0 0
M  V30 32 O 1.73205 -3 0 0
M  V30 33 O 3.4641 -4 0 0
M  V30 34 O 5.19615 -3 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 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 14
M  V30 7 2 5 6
M  V30 8 1 6 13
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 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 14 15
M  V30 17 1 15 20
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 16 34
M  V30 21 1 17 18
M  V30 22 1 17 33
M  V30 23 1 18 19
M  V30 24 1 18 32
M  V30 25 1 19 20
M  V30 26 1 19 21
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 23 28
M  V30 30 1 23 24
M  V30 31 1 24 25
M  V30 32 1 24 31
M  V30 33 1 25 26
M  V30 34 1 25 30
M  V30 35 1 26 27
M  V30 36 1 26 29
M  V30 37 1 27 28
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