CAS号:84605-18-5-环黄芪醇 - Cyclogalagenin-科华智慧

1. 主信息

英文名:	Cyclogalagenin
中文名:	环黄芪醇
CAS编号:	84605-18-5
化学分子式：	C₃₀H₅₀O₅
化学分子量：	490.7 g/mol
SMILES：	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	astramembrangenin cycloastragenol cyclogalegigenin GRN510

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	160	2-8℃	现货	-
科华智慧	250mg	98%	360	2-8℃	现货	-
科华智慧	1g	98%	1200	2-8℃	现货	-
科华智慧	5g	98%	3600	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 85 90 0 1 0 0 0 0 0999 V2000 -4.4178 2.6748 0.9928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 2.7813 -1.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3380 -1.8290 -0.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9273 0.5726 -0.4383 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -1.1331 1.7382 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 -0.4973 -0.1232 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2326 -0.8126 0.0562 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6147 -0.7834 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 0.9716 -0.0217 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2057 0.2968 0.5077 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2294 1.0939 0.4349 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7174 -1.5967 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 0.1016 -0.3970 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6716 -2.1739 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 1.8204 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6479 1.7169 0.2693 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7833 -1.3247 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6730 0.0087 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 0.5850 -0.0570 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9011 2.4398 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0684 -2.5074 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 2.1294 0.0209 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0847 -1.4308 0.4437 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3389 0.9109 1.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 0.1793 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 0.0802 -0.9533 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7889 0.1457 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6928 1.0041 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 -1.4431 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5055 0.6282 -2.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 -1.6770 -1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8841 -0.5006 -0.3994 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1964 -0.8077 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8248 0.4011 1.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 -2.0248 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8649 0.0301 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4856 -1.7206 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 1.3905 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2723 0.1977 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 -2.5214 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8781 -1.8401 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6565 -2.1694 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9997 -2.9759 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2224 1.5171 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 2.8696 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6795 1.9883 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 -1.5646 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -2.0561 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 0.2536 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 3.2132 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 2.8419 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0509 -2.6510 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3888 -3.4721 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9264 2.4977 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2066 -1.4359 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 0.0201 2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 0.8439 2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 1.7675 2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 1.1891 -2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4734 -0.5465 -2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 -0.1412 -2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8293 0.0509 -1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2139 -0.6145 -2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4427 1.1264 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5854 2.0083 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5851 1.0680 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7234 0.6936 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0728 3.5571 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 -1.9430 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -1.8699 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8286 3.7354 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4574 1.0871 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 -0.1815 -3.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7781 1.3861 -2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2166 -1.9981 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5779 -2.6750 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4877 -1.5877 -2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7925 -0.1712 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0074 0.1845 2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7754 0.6836 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1582 1.2706 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6072 -2.9654 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4666 -2.1363 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0012 -1.9287 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -0.3029 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 68 1 0 0 0 0 2 22 1 0 0 0 0 2 71 1 0 0 0 0 3 23 1 0 0 0 0 3 75 1 0 0 0 0 4 26 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 85 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 21 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 23 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 31 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 32 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 33 1 0 0 0 0 32 78 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol

4.2 InChl

InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22-,23-,26+,27-,28-,29-,30+/m0/s1

4.3 InChlKey

WENNXORDXYGDTP-ODAITAILSA-N

4.4 Canonical SMILES

CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C

4.5 lsomeric SMILES

C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@@]6(CC[C@@H](O6)C(C)(C)O)C)O)C)O)(C)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.81678 -1.41675 0 0
M  V30 2 C -4.96232 -1.9101 0 0
M  V30 3 C -4.96206 -2.86476 0 0
M  V30 4 C -4.1349 -3.34234 0 0
M  V30 5 C -3.308 -2.86526 0 0
M  V30 6 C -3.30826 -1.9106 0 0
M  V30 7 C -4.13541 -1.43302 0 0
M  V30 8 C -4.13538 -0.477868 0 0
M  V30 9 C -3.30819 -0.000289443 0 0
M  V30 10 C -2.48103 -0.477868 0 0
M  V30 11 C -2.48107 -1.43302 0 0
M  V30 12 C -3.30826 -0.955446 0 0
M  V30 13 C -1.65441 -1.91031 0 0
M  V30 14 C -0.827224 -1.43273 0 0
M  V30 15 C -0.82719 -0.477578 0 0
M  V30 16 C -1.65384 -0.000289442 0 0
M  V30 17 C -0.8272 1.43144 0 0
M  V30 18 C -0.00054526 0.954154 0 0
M  V30 19 C 0 0 0 0
M  V30 20 C 1.65263 -0.954183 0 0
M  V30 21 C 1.70258 -0.0013376 0 0
M  V30 22 C 2.62423 0.245599 0 0
M  V30 23 C 3.14388 -0.554631 0 0
M  V30 24 O 2.5434 -1.29614 0 0
M  V30 25 C 4.09673 -0.604584 0 0
M  V30 26 C 4.94689 -0.171422 0 0
M  V30 27 C 4.14668 0.348262 0 0
M  V30 28 O 4.52989 -1.45475 0 0
M  V30 29 C 0.777452 -0.574078 0 0
M  V30 30 O 0.844687 1.44246 0 0
M  V30 31 C -2.4992 0.487799 0 0
M  V30 32 C 0.0181689 -0.965666 0 0
M  V30 33 O -4.98074 0.0102202 0 0
M  V30 34 O -5.80737 -3.35294 0 0
M  V30 35 C -5.80783 -2.39792 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 35
M  V30 5 1 3 4
M  V30 6 1 3 34
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 11
M  V30 10 1 6 12
M  V30 11 1 6 7
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 33
M  V30 15 1 9 10
M  V30 16 1 10 16
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 11 13
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 19
M  V30 23 1 15 16
M  V30 24 1 15 32
M  V30 25 1 16 17
M  V30 26 1 16 31
M  V30 27 1 17 18
M  V30 28 1 18 19
M  V30 29 1 18 30
M  V30 30 1 19 20
M  V30 31 1 20 24
M  V30 32 1 20 21
M  V30 33 1 20 29
M  V30 34 1 21 22
M  V30 35 1 22 23
M  V30 36 1 23 24
M  V30 37 1 23 25
M  V30 38 1 25 26
M  V30 39 1 25 27
M  V30 40 1 25 28
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