CAS号:52617-37-5-冬凌草乙素 - CID 92043456-科华智慧

1. 主信息

英文名:	CID 92043456
中文名:	冬凌草乙素
CAS编号:	52617-37-5
化学分子式：	C₂₀H₂₆O₆
化学分子量：	362.4 g/mol
SMILES：	CC1(CCC(C23C1C(C4(C56C2CCC(C5OC3O4)C(=C)C6=O)O)O)O)C
来源：	-
结构类型：	-
其它名称或标识：	ponicidin

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%	640	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 52 57 0 1 0 0 0 0 0999 V2000 -0.4750 0.7466 1.7751 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 -1.2822 1.6336 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 2.6527 1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4575 2.5260 -1.3791 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 -3.1113 -0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 2.0315 -1.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 -0.6777 -0.1978 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2225 0.5028 0.0787 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4876 -0.4347 -0.9199 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7510 0.5891 -0.6273 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1935 1.4831 0.7192 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7408 -0.4220 1.2112 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5805 -0.6277 1.3531 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9656 1.8782 -0.2149 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8989 -1.1709 0.5571 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6136 -1.9750 -0.6175 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3373 -1.6389 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 0.5559 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 0.9976 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3305 -2.2279 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0793 -2.0110 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 -0.0356 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8636 -0.8013 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1164 1.7088 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3819 0.6327 1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8756 0.1112 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.1164 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 0.5744 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 0.1521 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 -1.1397 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6189 2.6028 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5434 -1.6412 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -2.0710 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 -1.2762 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -2.4309 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8306 -3.0113 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 -2.7267 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 -2.1338 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 -2.9194 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 -0.8334 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9015 -0.8874 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1421 3.3634 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7873 2.6814 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1740 1.5911 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0476 1.7382 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 1.5166 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0539 -0.2456 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4412 0.7345 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 2.7757 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 -3.9050 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5935 -0.6580 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2468 0.9936 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 42 1 0 0 0 0 4 14 1 0 0 0 0 4 49 1 0 0 0 0 5 16 1 0 0 0 0 5 50 1 0 0 0 0 6 19 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 17 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2S,8R,9S,11S,13S,14S,15R,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one

4.2 InChl

InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9?,10-,11-,12+,14-,15-,16-,18-,19-,20+/m0/s1

4.3 InChlKey

WHRDRHNMTIXZNY-CJZVHFPTSA-N

4.4 Canonical SMILES

CC1(CCC(C23C1C(C4(C56C2CCC(C5OC3O4)C(=C)C6=O)O)O)O)C

4.5 lsomeric SMILES

CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@@]4([C@]56[C@H]2CCC([C@@H]5O[C@H]3O4)C(=C)C6=O)O)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.125351 0.350855 0 0
M  V30 2 C -0.800893 0.669412 0 0
M  V30 3 C -1.25065 1.31766 0 0
M  V30 4 C -2.03693 1.25228 0 0
M  V30 5 C -2.37345 0.53865 0 0
M  V30 6 C -1.92369 -0.109595 0 0
M  V30 7 C -1.13741 -0.0442136 0 0
M  V30 8 C -0.596057 -0.618185 0 0
M  V30 9 C -0.707278 -1.3993 0 0
M  V30 10 C -0.707278 -0.243467 0 0
M  V30 11 C -1.44276 0.170172 0 0
M  V30 12 C -1.44276 0.912595 0 0
M  V30 13 C -1.27305 0.474216 0 0
M  V30 14 C -0.518609 0.0850861 0 0
M  V30 15 C -0.396067 -0.803231 0 0
M  V30 16 O -0.980802 -1.09525 0 0
M  V30 17 C -1.75398 -0.717914 0 0
M  V30 18 O -1.75398 -1.3993 0 0
M  V30 19 C 0.179189 0.377107 0 0
M  V30 20 C 0.728348 0.900916 0 0
M  V30 21 C -0 -0 0 0
M  V30 22 O 0.523809 -0.549159 0 0
M  V30 23 O -0.406503 -2.09606 0 0
M  V30 24 O 0.115824 -0.392219 0 0
M  V30 25 O -3.11776 0.476759 0 0
M  V30 26 C -0.187243 1.09517 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 2 26
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 25
M  V30 9 1 6 11
M  V30 10 1 6 17
M  V30 11 1 6 7
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 24
M  V30 15 1 9 18
M  V30 16 1 9 10
M  V30 17 1 9 23
M  V30 18 1 10 15
M  V30 19 1 10 21
M  V30 20 1 10 11
M  V30 21 1 11 12
M  V30 22 1 12 13
M  V30 23 1 13 14
M  V30 24 1 14 15
M  V30 25 1 14 19
M  V30 26 1 15 16
M  V30 27 1 16 17
M  V30 28 1 17 18
M  V30 29 2 19 20
M  V30 30 1 19 21
M  V30 31 2 21 22
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