CAS号:528-63-2-盖尔格拉文 - Galgravin-科华智慧

1. 主信息

英文名:	Galgravin
中文名:	盖尔格拉文
CAS编号:	528-63-2
化学分子式：	C₂₂H₂₈O₅
化学分子量：	372.5 g/mol
SMILES：	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
来源：	-
结构类型：	-
其它名称或标识：	galbelgin galgravin galgravin, (2alpha,3alpha,4alpha,5alpha)-isomer galgravin, (2alpha,3alpha,4alpha,5beta)-(+-)-isomer galgravin, (2alpha,3alpha,4alpha,5beta)-isomer

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≥98%	2080	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 55 57 0 1 0 0 0 0 0999 V2000 -0.1464 -1.2735 -1.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 1.9423 1.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9033 2.7108 0.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 1.9487 -0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5147 1.7687 0.1999 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8226 -2.7758 0.4596 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5533 -2.2871 0.9252 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0896 -1.9235 -0.7982 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2096 -1.8643 -0.3885 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8919 -4.2674 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3795 -3.2712 1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 -0.8888 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 -0.8937 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 0.0632 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1041 0.4782 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2809 -0.8858 -1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6672 -1.3641 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 1.0183 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1623 1.3753 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2846 0.0693 -1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7254 -0.4671 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1848 1.0214 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4728 0.9026 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 1.6010 2.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 3.1110 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2649 1.8826 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1089 2.2688 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 -2.6016 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3948 -1.3995 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3488 -2.5684 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 -2.7384 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 -4.8825 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 -4.5493 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 -4.5227 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 -2.7932 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 -4.1371 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 -3.6312 2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2224 0.0829 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 0.7979 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 -1.6215 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8774 -2.4289 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1117 0.0112 -2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7437 -0.8424 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 1.4244 2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 0.7146 3.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 2.4394 3.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0931 2.8491 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9539 2.7280 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5169 4.2035 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 2.0629 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8220 0.9453 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9537 2.6924 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5304 1.4490 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3737 2.8206 -1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9168 2.9511 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(2S,3S,4R,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane

4.2 InChl

InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14+,21-,22+

4.3 InChlKey

JLJAVUZBHSLLJL-DQEHQXCCSA-N

4.4 Canonical SMILES

CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C

4.5 lsomeric SMILES

C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.62255 2.34532 0 0
M  V30 2 C -2.87941 1.67619 0 0
M  V30 3 C -1.90126 1.8841 0 0
M  V30 4 C -1.40126 1.01807 0 0
M  V30 5 O -2.07039 0.274929 0 0
M  V30 6 C -2.98393 0.681666 0 0
M  V30 7 C -3.84996 0.181666 0 0
M  V30 8 C -3.84996 -0.818334 0 0
M  V30 9 C -4.71599 -1.31833 0 0
M  V30 10 C -5.58201 -0.818334 0 0
M  V30 11 C -5.58201 0.181666 0 0
M  V30 12 C -4.71599 0.681666 0 0
M  V30 13 O -6.44804 -1.31833 0 0
M  V30 14 C -6.44804 -2.31833 0 0
M  V30 15 O -4.71599 -2.31833 0 0
M  V30 16 C -5.58201 -2.81833 0 0
M  V30 17 C -0.406737 0.913545 0 0
M  V30 18 C 0.181049 1.72256 0 0
M  V30 19 C 1.17557 1.61803 0 0
M  V30 20 C 1.58231 0.704489 0 0
M  V30 21 C 0.994522 -0.104528 0 0
M  V30 22 C 0 -0 0 0
M  V30 23 O 2.57683 0.59996 0 0
M  V30 24 C 3.16461 1.40898 0 0
M  V30 25 O 1.76336 2.42705 0 0
M  V30 26 C 2.75788 2.32252 0 0
M  V30 27 C -1.49452 2.79764 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 27
M  V30 6 1 4 5
M  V30 7 1 4 17
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 12
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 9 15
M  V30 15 1 10 11
M  V30 16 1 10 13
M  V30 17 2 11 12
M  V30 18 1 13 14
M  V30 19 1 15 16
M  V30 20 1 17 22
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 2 19 20
M  V30 24 1 19 25
M  V30 25 1 20 21
M  V30 26 1 20 23
M  V30 27 2 21 22
M  V30 28 1 23 24
M  V30 29 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
海风藤	stem of Kadsura Pepper	Caulis Piperis Kadsurae；Caulis Piperis futokadsura
辛夷	Magnoliae Flos	-

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型