CAS号:84954-92-7-络塞维 - Rosavin-科华智慧

1. 主信息

英文名:	Rosavin
中文名:	络塞维
CAS编号:	84954-92-7
化学分子式：	C₂₀H₂₈O₁₀
化学分子量：	428.4 g/mol
SMILES：	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC=CC3=CC=CC=C3)O)O)O)O)O)O
来源：	红景天
结构类型：	简单苯丙素类
其它名称或标识：	rosavin

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%	240	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 58 60 0 1 0 0 0 0 0999 V2000 0.9551 -1.1959 0.5773 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 0.2066 0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 2.1858 1.5053 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0126 -3.2121 0.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4266 -4.4161 -1.5041 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 -1.6278 -0.1475 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4413 -4.2567 -0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4825 2.9990 -0.6244 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1406 1.9988 -1.7041 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 4.3525 -0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 -1.7173 1.0832 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8312 -2.6345 0.0420 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8689 -3.7483 -0.3712 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4955 -3.1855 -0.7372 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0105 -2.2154 0.3304 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0817 -0.5312 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 1.3351 0.4834 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3917 2.1026 -0.8266 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1549 2.8982 -1.2584 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6209 3.7188 -0.0827 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4111 2.8337 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7546 -0.7099 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 -0.1310 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 -0.2318 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4696 0.3337 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5838 0.6560 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5216 0.5334 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7807 1.1918 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7185 1.0692 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8479 1.3984 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 -2.2664 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 -2.0738 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 -4.5032 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 -2.6958 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 -2.7512 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0286 -0.8726 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 0.0950 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1258 0.9740 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 1.3989 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3869 3.5709 -2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 4.5059 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 2.0971 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 3.4443 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 -3.7161 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 -4.7497 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 -4.7054 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3196 3.5013 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 1.4967 -2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -1.2203 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 0.1139 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 4.8609 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 0.4127 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 -0.7591 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7882 0.4920 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4358 0.2833 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8840 1.4436 -2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5498 1.2302 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7803 1.8145 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 12 1 0 0 0 0 4 44 1 0 0 0 0 5 13 1 0 0 0 0 5 45 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 14 1 0 0 0 0 7 46 1 0 0 0 0 8 18 1 0 0 0 0 8 47 1 0 0 0 0 9 19 1 0 0 0 0 9 48 1 0 0 0 0 10 20 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 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 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(2R,3R,4S,5S,6R)-2-[(E)-3-phenylprop-2-enoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

4.2 InChl

InChI=1S/C20H28O10/c21-12-9-28-19(17(25)14(12)22)29-10-13-15(23)16(24)18(26)20(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1

4.3 InChlKey

RINHYCZCUGCZAJ-IPXOVKFZSA-N

4.4 Canonical SMILES

C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC=CC3=CC=CC=C3)O)O)O)O)O)O

4.5 lsomeric SMILES

C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC/C=C/C3=CC=CC=C3)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 30 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.66025 -5 0 0
M  V30 2 C 8.66025 -6 0 0
M  V30 3 C 7.79423 -6.5 0 0
M  V30 4 C 6.9282 -6 0 0
M  V30 5 C 6.9282 -5 0 0
M  V30 6 O 7.79423 -4.5 0 0
M  V30 7 O 6.06218 -4.5 0 0
M  V30 8 C 6.06218 -3.5 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 C 3.4641 -2 0 0
M  V30 13 C 4.33013 -1.5 0 0
M  V30 14 O 5.19615 -2 0 0
M  V30 15 O 4.33013 -0.5 0 0
M  V30 16 C 3.4641 5.55112e-15 0 0
M  V30 17 C 2.59808 -0.5 0 0
M  V30 18 C 1.73205 1.66533e-15 0 0
M  V30 19 C 0.866025 -0.5 0 0
M  V30 20 C 0.866025 -1.5 0 0
M  V30 21 C 6.66134e-15 -2 0 0
M  V30 22 C -0.866025 -1.5 0 0
M  V30 23 C -0.866025 -0.5 0 0
M  V30 24 C 0 -0 0 0
M  V30 25 O 2.59808 -1.5 0 0
M  V30 26 O 2.59808 -3.5 0 0
M  V30 27 O 4.33013 -4.5 0 0
M  V30 28 O 6.06218 -6.5 0 0
M  V30 29 O 7.79423 -7.5 0 0
M  V30 30 O 9.52628 -6.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 30
M  V30 5 1 3 4
M  V30 6 1 3 29
M  V30 7 1 4 5
M  V30 8 1 4 28
M  V30 9 1 5 6
M  V30 10 1 5 7
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 27
M  V30 17 1 11 12
M  V30 18 1 11 26
M  V30 19 1 12 13
M  V30 20 1 12 25
M  V30 21 1 13 14
M  V30 22 1 13 15
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 2 17 18
M  V30 26 1 18 19
M  V30 27 1 19 24
M  V30 28 2 19 20
M  V30 29 1 20 21
M  V30 30 2 21 22
M  V30 31 1 22 23
M  V30 32 2 23 24
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

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