CAS号:61301-33-5-五味子丙素 - schisandrinC-科华智慧

1. 主信息

英文名:	schisandrinC
中文名:	五味子丙素
CAS编号:	61301-33-5
化学分子式：	C₂₂H₂₄O₆
化学分子量：	384.4 g/mol
SMILES：	CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4CC1C)OCO5)OC)OC)OCO3
来源：	五味子血散薯
结构类型：	木质素类
其它名称或标识：	schisandrin C schizandrin C wuweizisu C

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%	432	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 52 56 0 1 0 0 0 0 0999 V2000 -4.8486 0.4007 -0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8484 0.4039 0.4127 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7293 2.1752 0.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 2.1784 -0.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9205 2.2556 1.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 2.2570 -1.1744 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 -3.2614 -0.4992 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6039 -3.2606 0.4992 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6487 -2.0133 -1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6509 -2.0129 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 -0.8479 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 -0.8465 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 0.1946 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 0.1955 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 -4.5095 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -4.5089 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 -0.8238 -0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8024 -0.8216 0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 1.2502 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 1.2519 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4997 0.2272 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4996 0.2301 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8624 1.2373 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 1.2401 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9875 1.6389 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9859 1.6423 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 2.0630 2.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8088 2.0646 -2.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 -3.3142 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 -3.3115 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 -2.2535 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 -1.7205 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 -2.2524 2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.7214 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 -5.4284 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 -4.4833 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3719 -4.5798 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 -4.5810 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 -5.4273 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 -4.4817 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3258 -1.6147 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -1.6125 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4673 2.3770 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6319 1.4659 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4666 2.3804 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6291 1.4696 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 2.0172 3.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 2.9167 3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 1.1509 2.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8023 2.0203 -3.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2696 2.9179 -3.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 1.1519 -2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 24 1 0 0 0 0 4 26 1 0 0 0 0 5 19 1 0 0 0 0 5 27 1 0 0 0 0 6 20 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaene

4.2 InChl

InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3

4.3 InChlKey

HTBWBWWADZJXID-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4CC1C)OCO5)OC)OC)OCO3

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.29664 -4.05621 0 0
M  V30 2 C -2.65681 -3.18667 0 0
M  V30 3 C -1.9913 -2.52116 0 0
M  V30 4 C -1.9913 -1.57999 0 0
M  V30 5 C -1.08219 -1.33639 0 0
M  V30 6 C -0.838594 -0.427285 0 0
M  V30 7 C -1.50411 0.238227 0 0
M  V30 8 C -2.41321 -0.00536731 0 0
M  V30 9 C -2.65681 -0.914474 0 0
M  V30 10 C -3.59798 -0.914474 0 0
M  V30 11 C -3.84158 -0.00536731 0 0
M  V30 12 C -4.75069 0.238227 0 0
M  V30 13 C -5.4162 -0.427285 0 0
M  V30 14 C -5.1726 -1.33639 0 0
M  V30 15 C -4.2635 -1.57999 0 0
M  V30 16 C -4.2635 -2.52116 0 0
M  V30 17 C -3.59798 -3.18667 0 0
M  V30 18 C -3.95816 -4.05621 0 0
M  V30 19 O -6.25479 -1.67187e-15 0 0
M  V30 20 C -6.10756 0.929589 0 0
M  V30 21 O -5.17797 1.07682 0 0
M  V30 22 O -2.51055 1.32566 0 0
M  V30 23 C -2.75415 2.23476 0 0
M  V30 24 O -3.74424 1.32566 0 0
M  V30 25 C -3.50064 2.23476 0 0
M  V30 26 O -1.07682 1.07682 0 0
M  V30 27 C -0.147232 0.929589 0 0
M  V30 28 O 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 17
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 9
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 1 6 28
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 7 26
M  V30 12 2 8 9
M  V30 13 1 8 24
M  V30 14 1 9 10
M  V30 15 1 10 15
M  V30 16 2 10 11
M  V30 17 1 11 12
M  V30 18 1 11 22
M  V30 19 1 12 21
M  V30 20 2 12 13
M  V30 21 1 13 14
M  V30 22 1 13 19
M  V30 23 2 14 15
M  V30 24 1 15 16
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 19 20
M  V30 28 1 20 21
M  V30 29 1 22 23
M  V30 30 1 24 25
M  V30 31 1 26 27
M  V30 32 1 27 28
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