CAS号:31297-79-7-- - [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,11S,12aS,14bR)-10,11-dihydroxy-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate-科华智慧

1. 主信息

英文名:	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,11S,12aS,14bR)-10,11-dihydroxy-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
中文名:	-
CAS编号:	31297-79-7
化学分子式：	C₃₆H₅₈O₁₀
化学分子量：	650.8 g/mol
SMILES：	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)CO)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
来源：	蕨麻
结构类型：	三萜类
其它名称或标识：	arjunetin

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	10mg	HPLC≥98%	1536	点击购买	2-8°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 104109 0 1 0 0 0 0 0999 V2000 -7.5126 -2.4793 1.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9411 -2.5647 -1.5418 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9817 -3.9084 1.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 0.0406 -0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8990 0.1428 0.8231 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2756 -1.2620 0.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 -1.9011 -2.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4717 -3.4108 -2.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0964 -4.4393 0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.9088 3.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3957 1.1800 -1.2421 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3902 -0.0480 -0.2433 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7875 -0.8404 -0.1214 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9515 1.9605 -1.2372 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9421 0.1660 0.2017 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5680 2.1079 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9328 1.4118 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3757 -0.4759 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 2.0229 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 2.7685 0.1988 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7582 -1.8637 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9003 0.4064 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 1.2451 -2.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 2.0226 -0.6967 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6799 0.7417 -2.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 1.8457 -2.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3078 -2.0164 0.6164 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0169 -1.6655 -1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1113 -2.4890 1.4424 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7526 1.3470 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 3.4104 -1.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 3.0803 1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 2.7971 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9822 3.8613 1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0238 0.2075 1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3369 -0.2182 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9839 3.1326 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 0.6327 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 5.3079 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 3.9301 2.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 -1.2798 -0.6193 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7433 -1.7717 -1.6369 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3294 -3.1227 -1.2264 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6669 -2.5615 1.1371 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7750 -3.1113 0.2359 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1293 -2.4308 2.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 -0.7504 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6849 0.5667 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3411 2.5680 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 2.9358 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2866 1.1591 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6477 2.1467 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 3.7548 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4495 -1.3437 1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9906 -2.6312 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 0.8617 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5675 -0.4836 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1645 0.1851 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 1.2691 -3.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 1.5120 -3.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1394 -0.1705 -2.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7354 0.6235 -2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1695 1.2185 -2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 2.8185 -2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3478 -2.5389 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8904 -2.3002 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1524 -1.1064 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3069 -2.3159 2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 1.4020 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 3.4251 -2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 4.0314 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 3.9330 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8109 2.1579 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 3.6590 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 3.7341 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1840 2.2541 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0347 1.2977 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0629 -0.1081 1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4727 -0.0278 2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3005 -0.7184 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5540 0.8472 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9167 -0.5982 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 3.7394 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 2.1997 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4283 -3.4406 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 -2.1475 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8016 -4.1042 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3672 5.3577 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 5.8309 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 5.8752 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5241 4.4732 2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 4.4415 3.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7596 2.9281 3.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 -1.9177 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5413 -1.0284 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 -3.9313 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -3.2153 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6865 -2.5090 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7743 -2.1240 -3.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -3.3989 3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9693 -1.7327 2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1680 -3.5010 -2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2907 -4.9790 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 -1.8290 4.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 85 1 0 0 0 0 2 28 1 0 0 0 0 2 86 1 0 0 0 0 3 29 1 0 0 0 0 3 87 1 0 0 0 0 4 38 1 0 0 0 0 4 41 1 0 0 0 0 5 38 2 0 0 0 0 6 41 1 0 0 0 0 6 44 1 0 0 0 0 7 42 1 0 0 0 0 7 99 1 0 0 0 0 8 43 1 0 0 0 0 8102 1 0 0 0 0 9 45 1 0 0 0 0 9103 1 0 0 0 0 10 46 1 0 0 0 0 10104 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 47 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 28 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 27 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 30 2 0 0 0 0 20 24 1 0 0 0 0 20 32 1 0 0 0 0 20 53 1 0 0 0 0 21 29 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 30 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 26 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 24 33 1 0 0 0 0 24 38 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 29 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 34 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 37 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 37 1 0 0 0 0 34 39 1 0 0 0 0 34 40 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 39 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 41 42 1 0 0 0 0 41 94 1 0 0 0 0 42 43 1 0 0 0 0 42 95 1 0 0 0 0 43 45 1 0 0 0 0 43 96 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 97 1 0 0 0 0 45 98 1 0 0 0 0 46100 1 0 0 0 0 46101 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,11S,12aS,14bR)-10,11-dihydroxy-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C36H58O10/c1-31(2)11-13-35(30(44)46-29-27(42)26(41)25(40)22(17-37)45-29)14-12-33(5)19(20(35)15-31)7-8-24-34(33,6)10-9-23-32(3,4)28(43)21(39)16-36(23,24)18-38/h7,20-29,37-43H,8-18H2,1-6H3/t20-,21+,22-,23?,24-,25-,26+,27-,28-,29+,33-,34-,35+,36-/m1/s1

4.3 InChlKey

IGWNEOKIHCAVIU-FZFZDMCWSA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)CO)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C

4.5 lsomeric SMILES

C[C@@]12CCC3[C@@]([C@@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@@H]([C@H](C3(C)C)O)O)CO

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 51 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.09099 2.65505 0 0
M  V30 2 C -3.39748 1.96154 0 0
M  V30 3 C -2.54811 1.47115 0 0
M  V30 4 C -2.54811 0.490385 0 0
M  V30 5 C -3.39748 2.61329e-15 0 0
M  V30 6 C -3.39748 -0.980769 0 0
M  V30 7 C -4.24686 -1.47115 0 0
M  V30 8 C -5.09623 -0.980769 0 0
M  V30 9 C -5.09623 2.61329e-15 0 0
M  V30 10 C -5.9456 0.490385 0 0
M  V30 11 C -6.79497 2.17775e-15 0 0
M  V30 12 C -6.79497 -0.980769 0 0
M  V30 13 C -5.9456 -1.47115 0 0
M  V30 14 C -5.9456 -2.45192 0 0
M  V30 15 C -6.79497 -2.94231 0 0
M  V30 16 C -7.64434 -2.45192 0 0
M  V30 17 C -7.64434 -1.47115 0 0
M  V30 18 C -8.49371 -0.980769 0 0
M  V30 19 C -9.34308 -1.47115 0 0
M  V30 20 C -9.34308 -2.45192 0 0
M  V30 21 C -8.49371 -2.94231 0 0
M  V30 22 C -8.9841 -3.79168 0 0
M  V30 23 C -8.00333 -3.79168 0 0
M  V30 24 O -10.1925 -2.94231 0 0
M  V30 25 O -10.1925 -0.980769 0 0
M  V30 26 C -7.64434 -0.490385 0 0
M  V30 27 O -8.49371 1.7422e-15 0 0
M  V30 28 C -4.24686 -2.45192 0 0
M  V30 29 C -4.24686 0.490385 0 0
M  V30 30 C -4.24686 1.47115 0 0
M  V30 31 C -5.09623 -1.96154 0 0
M  V30 32 C -2.54811 -0.490385 0 0
M  V30 33 O -2.54811 -1.47115 0 0
M  V30 34 O -1.69874 1.41553e-15 0 0
M  V30 35 C -0.849371 -0.490385 0 0
M  V30 36 C -0.849371 -1.47115 0 0
M  V30 37 C -2.06886e-15 -1.96154 0 0
M  V30 38 C 0.849371 -1.47115 0 0
M  V30 39 C 0.849371 -0.490385 0 0
M  V30 40 O 0 -0 0 0
M  V30 41 C 1.69874 -2.39552e-15 0 0
M  V30 42 O 2.54811 -0.490385 0 0
M  V30 43 O 1.69874 -1.96154 0 0
M  V30 44 O -3.26662e-15 -2.94231 0 0
M  V30 45 O -1.69874 -1.96154 0 0
M  V30 46 C -2.49137 2.33686 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 30
M  V30 3 1 2 3
M  V30 4 1 2 46
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 29
M  V30 8 1 5 6
M  V30 9 1 5 32
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 8 31
M  V30 15 2 9 10
M  V30 16 1 9 29
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 17
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 13 28
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 16 21
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 26
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 19 25
M  V30 32 1 20 21
M  V30 33 1 20 24
M  V30 34 1 21 22
M  V30 35 1 21 23
M  V30 36 1 26 27
M  V30 37 1 29 30
M  V30 38 2 32 33
M  V30 39 1 32 34
M  V30 40 1 34 35
M  V30 41 1 35 40
M  V30 42 1 35 36
M  V30 43 1 36 37
M  V30 44 1 36 45
M  V30 45 1 37 38
M  V30 46 1 37 44
M  V30 47 1 38 39
M  V30 48 1 38 43
M  V30 49 1 39 40
M  V30 50 1 39 41
M  V30 51 1 41 42
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