CAS号:51670-40-7-南五味子素 - Kadsurin-科华智慧

1. 主信息

英文名:	Kadsurin
中文名:	南五味子素
CAS编号:	51670-40-7
化学分子式：	C₂₅H₃₀O₈
化学分子量：	458.5 g/mol
SMILES：	CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)OC)OC)OC)OC
来源：	-
结构类型：	-
其它名称或标识：	kadsurin

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≥95%	960	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 63 66 0 1 0 0 0 0 0999 V2000 1.8908 2.5359 -1.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6121 -1.4217 0.2343 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0604 -3.1543 0.8584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 -2.7557 1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 -1.8424 -1.4491 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0200 0.2512 0.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 -1.5390 -1.3585 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 0.8118 -2.8894 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 2.9907 0.7295 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3405 2.9098 1.5651 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0388 1.9724 -0.4444 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6480 1.5282 2.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 0.5646 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4618 0.6651 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -0.4637 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 2.9989 1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3756 3.9773 2.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -0.2445 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 0.2732 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0812 -1.7480 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 0.8168 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 -0.9798 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3204 -0.9947 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 -1.9796 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6698 0.0782 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0907 -0.8206 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 1.8439 -2.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4401 -2.7936 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 2.5440 -3.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4918 -3.3041 2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4641 -1.5785 -2.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5672 1.2538 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8526 -2.3959 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 3.9855 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1562 3.1766 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 1.9272 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 1.6456 3.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 1.0151 2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 3.8711 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 2.1055 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 3.0634 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3165 3.7414 3.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 4.9646 2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3804 4.0470 3.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 1.0295 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3248 1.5252 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 -3.4467 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 -2.9539 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8658 2.5861 -3.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 3.5499 -3.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 1.9873 -4.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 -2.5625 3.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 -4.1717 2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 -3.6439 2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 -2.2341 -3.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -1.8121 -3.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7187 -0.5284 -2.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3407 1.0332 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1775 2.2406 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6529 1.2587 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 -2.7261 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9478 -3.2817 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8240 -1.8947 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 27 1 0 0 0 0 2 23 1 0 0 0 0 2 28 1 0 0 0 0 3 24 1 0 0 0 0 3 28 1 0 0 0 0 4 20 1 0 0 0 0 4 30 1 0 0 0 0 5 22 1 0 0 0 0 5 31 1 0 0 0 0 6 25 1 0 0 0 0 6 32 1 0 0 0 0 7 26 1 0 0 0 0 7 33 1 0 0 0 0 8 27 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 18 1 0 0 0 0 14 21 2 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 25 26 2 0 0 0 0 27 29 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

[(9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate

4.2 InChl

InChI=1S/C25H30O8/c1-12-8-15-9-17(27-4)22(28-5)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-18-23(25(20)30-7)32-11-31-18/h9-10,12-13,21H,8,11H2,1-7H3/t12-,13-,21-/m1/s1

4.3 InChlKey

QUGMSTJBNZWXQS-SQHYZVFZSA-N

4.4 Canonical SMILES

CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)OC)OC)OC)OC

4.5 lsomeric SMILES

C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)C)OCO4)OC)OC)OC)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.7043 1.60266 0 0
M  V30 2 C -4.82904 1.24012 0 0
M  V30 3 C -4.82904 0.292753 0 0
M  V30 4 C -4.15915 -0.377138 0 0
M  V30 5 C -4.63283 -1.19758 0 0
M  V30 6 C -4.15915 -2.01803 0 0
M  V30 7 C -3.21178 -2.01803 0 0
M  V30 8 C -2.7381 -1.19758 0 0
M  V30 9 C -3.21178 -0.377138 0 0
M  V30 10 C -2.54189 0.292753 0 0
M  V30 11 C -1.72145 -0.180931 0 0
M  V30 12 C -0.901001 0.292753 0 0
M  V30 13 C -0.901001 1.24012 0 0
M  V30 14 C -1.72145 1.71381 0 0
M  V30 15 C -2.54189 1.24012 0 0
M  V30 16 C -3.21178 1.91001 0 0
M  V30 17 C -4.15915 1.91001 0 0
M  V30 18 C -4.52169 2.78527 0 0
M  V30 19 O -2.84924 2.78527 0 0
M  V30 20 C -3.42596 3.53686 0 0
M  V30 21 O -3.06342 4.41212 0 0
M  V30 22 C -4.36522 3.41321 0 0
M  V30 23 O 0 1.53287 0 0
M  V30 24 C 0.556849 0.766437 0 0
M  V30 25 O 0 0 0 0
M  V30 26 O -1.72145 -2.07567 0 0
M  V30 27 C -0.901001 -2.54935 0 0
M  V30 28 O -0.843361 -1.19758 0 0
M  V30 29 C -0.369677 -2.01803 0 0
M  V30 30 O -2.7381 -2.83847 0 0
M  V30 31 C -3.21178 -3.65892 0 0
M  V30 32 O -4.63283 -2.83847 0 0
M  V30 33 C -5.5802 -2.83847 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 2 6 7
M  V30 9 1 6 32
M  V30 10 1 7 8
M  V30 11 1 7 30
M  V30 12 2 8 9
M  V30 13 1 8 28
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 26
M  V30 19 1 12 25
M  V30 20 2 12 13
M  V30 21 1 13 14
M  V30 22 1 13 23
M  V30 23 2 14 15
M  V30 24 1 15 16
M  V30 25 1 16 17
M  V30 26 1 16 19
M  V30 27 1 17 18
M  V30 28 1 19 20
M  V30 29 2 20 21
M  V30 30 1 20 22
M  V30 31 1 23 24
M  V30 32 1 24 25
M  V30 33 1 26 27
M  V30 34 1 28 29
M  V30 35 1 30 31
M  V30 36 1 32 33
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
凤尾草	all - grass of Chinese Brake	Herba Pteridis multifidae
海风藤	stem of Kadsura Pepper	Caulis Piperis Kadsurae；Caulis Piperis futokadsura
鸡血藤	Suberect Spatholobus Stem	Caulis Millettiae; Caulis spatholobi
南五味子	Schisandrae Sphentherae Fructus	-
内南五味子	Fengqing Kadsura	Kadsura interior
日本南五味子	Japanese Kadsura	Kadsura japonica

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