CAS号:32476-67-8-杠柳次苷 - 4-[(3S,5S,10R,13R,14S,17S)-5,14-Dihydroxy-3-[(2S,5R)-5-hydroxy-4-methoxy-6-methyl-oxan-2-YL]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[A]phenanthren-17-YL]-5H-furan-2-one-科华智慧

1. 主信息

英文名:	4-[(3S,5S,10R,13R,14S,17S)-5,14-Dihydroxy-3-[(2S,5R)-5-hydroxy-4-methoxy-6-methyl-oxan-2-YL]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[A]phenanthren-17-YL]-5H-furan-2-one
中文名:	杠柳次苷
CAS编号:	32476-67-8
化学分子式：	C₃₀H₄₆O₈
化学分子量：	534.7 g/mol
SMILES：	CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O
来源：	-
结构类型：	强心苷及其苷元
其它名称或标识：	periplocymarin

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%	2080	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 84 89 0 1 0 0 0 0 0999 V2000 -3.9152 1.4066 0.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 -0.0162 2.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8109 -0.9381 0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4716 0.2491 -0.4112 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6332 -0.8563 -1.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4958 2.5385 -0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5961 2.2860 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7855 1.0499 -1.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 0.1698 0.9204 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1315 0.3769 0.0735 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9859 -1.0433 0.4610 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9820 -0.9096 -0.1095 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3107 -1.2377 1.3485 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1333 0.1011 1.3702 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8661 -2.3045 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0739 -2.0891 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9354 -0.5456 -1.2932 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0045 1.4596 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 0.8414 -1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2631 1.2904 1.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 0.4197 -2.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 -2.3733 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7969 0.3999 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7498 -1.3277 1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0704 -1.6677 2.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8518 -2.0675 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6355 -0.7602 -0.5464 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2482 0.0862 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4697 -0.7207 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4921 1.3809 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8866 -0.1394 -0.2437 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9129 1.4943 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 0.2147 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0072 0.9996 0.4946 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7239 -0.0965 -1.7622 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7127 0.2512 -0.6399 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3672 -0.9418 -2.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 3.0196 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1851 -0.0224 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6491 -0.8274 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2902 -3.1375 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 -2.6242 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 -1.9354 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6621 -3.0153 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1665 -1.4409 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 1.7973 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 2.2703 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 0.3683 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 1.9253 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 2.2162 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 1.1816 2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7814 -0.1142 -3.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6659 1.2895 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 -2.5755 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -3.3191 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 0.6509 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 1.2829 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4184 -0.5417 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3485 -2.2269 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 -1.5525 1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 -1.7714 3.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5676 -2.6431 2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 -0.9533 3.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -2.8944 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 -2.0284 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 -0.5448 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4865 2.2650 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8371 -0.6676 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3913 -1.4315 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7688 -1.2458 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8304 2.2261 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5054 0.7872 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -0.7215 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 0.7142 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7120 1.1429 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3326 0.8140 -2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 -0.6733 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6264 -1.2031 -3.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7455 -1.8862 -2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1927 -0.4117 -3.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4057 1.8722 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9771 4.0777 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4319 2.9099 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8824 2.7454 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 67 1 0 0 0 0 2 14 1 0 0 0 0 2 68 1 0 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 31 1 0 0 0 0 5 35 1 0 0 0 0 6 32 2 0 0 0 0 7 34 1 0 0 0 0 7 38 1 0 0 0 0 8 36 1 0 0 0 0 8 81 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 25 1 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 28 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 26 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 27 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 32 1 0 0 0 0 30 71 1 0 0 0 0 31 33 1 0 0 0 0 31 72 1 0 0 0 0 33 34 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 36 1 0 0 0 0 34 75 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

4.2 InChl

InChI=1S/C30H46O8/c1-17-26(32)23(35-4)14-25(37-17)38-19-5-9-27(2)21-6-10-28(3)20(18-13-24(31)36-16-18)8-12-30(28,34)22(21)7-11-29(27,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28-,29+,30+/m1/s1

4.3 InChlKey

XRWQBDJPMXRDOQ-YUUDFPFBSA-N

4.4 Canonical SMILES

CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O

4.5 lsomeric SMILES

C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 43 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.40506 3.32638 0 0
M  V30 2 C 2.70872 2.39318 0 0
M  V30 3 C 3.66871 2.18956 0 0
M  V30 4 C 3.97237 1.25637 0 0
M  V30 5 C 3.31603 0.526796 0 0
M  V30 6 C 2.35603 0.73042 0 0
M  V30 7 O 2.05237 1.66361 0 0
M  V30 8 O 1.69969 0.000849415 0 0
M  V30 9 C 0.849598 0.491163 0 0
M  V30 10 C 0.849318 1.473 0 0
M  V30 11 C -0.000560769 1.96368 0 0
M  V30 12 C -0.850159 1.47252 0 0
M  V30 13 C -1.70063 1.9632 0 0
M  V30 14 C -1.70091 2.94444 0 0
M  V30 15 C -2.55139 3.43512 0 0
M  V30 16 C -3.40158 2.94396 0 0
M  V30 17 C -4.25205 3.43463 0 0
M  V30 18 C -5.10106 2.94347 0 0
M  V30 19 C -5.10078 1.96223 0 0
M  V30 20 C -3.4013 1.96271 0 0
M  V30 21 C -2.55083 1.47203 0 0
M  V30 22 C -2.55055 0.490192 0 0
M  V30 23 C -1.70007 -0.00048549 0 0
M  V30 24 C -0.849879 0.490678 0 0
M  V30 25 C 0 -0 0 0
M  V30 26 O -0.849592 -0.513267 0 0
M  V30 27 O -3.40101 0.958766 0 0
M  V30 28 C -4.25233 4.41547 0 0
M  V30 29 C -4.65153 5.3114 0 0
M  V30 30 C -3.92281 5.96792 0 0
M  V30 31 O -4.02562 6.94336 0 0
M  V30 32 O -3.07324 5.47774 0 0
M  V30 33 C -3.2769 4.51828 0 0
M  V30 34 C -3.40187 3.94396 0 0
M  V30 35 C -0.850445 2.47252 0 0
M  V30 36 O 4.93237 1.05274 0 0
M  V30 37 C 5.58871 1.78231 0 0
M  V30 38 O 4.32506 2.91913 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 38
M  V30 6 1 4 5
M  V30 7 1 4 36
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 1 8 9
M  V30 12 1 9 25
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 24
M  V30 17 1 12 13
M  V30 18 1 12 35
M  V30 19 1 13 21
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 16 20
M  V30 24 1 16 17
M  V30 25 1 16 34
M  V30 26 1 17 18
M  V30 27 1 17 28
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 20 27
M  V30 32 1 21 22
M  V30 33 1 22 23
M  V30 34 1 23 24
M  V30 35 1 24 25
M  V30 36 1 24 26
M  V30 37 1 28 33
M  V30 38 2 28 29
M  V30 39 1 29 30
M  V30 40 2 30 31
M  V30 41 1 30 32
M  V30 42 1 32 33
M  V30 43 1 36 37
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