CAS号:88515-58-6-野蔷薇苷 - Rosamultin-科华智慧

1. 主信息

英文名:	Rosamultin
中文名:	野蔷薇苷
CAS编号:	88515-58-6
化学分子式：	C₃₆H₅₈O₁₀
化学分子量：	650.8 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
来源：	蕨麻
结构类型：	三萜类
其它名称或标识：	rosamultin

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%	720	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 104109 0 1 0 0 0 0 0999 V2000 8.6213 -1.4375 -0.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6117 4.1234 1.3347 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6346 0.5555 -2.1235 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5497 -0.1397 0.8466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3255 0.0617 -1.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9012 -0.9177 -0.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4821 -2.2478 2.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1796 -3.1390 1.7075 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2822 -3.6903 -1.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0865 -1.0747 -3.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 -0.4396 0.6013 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0432 0.1337 -0.4235 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3508 -0.7406 -0.7043 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9485 0.7636 1.0074 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9687 -1.1201 0.6909 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7305 -0.9916 1.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4046 1.4695 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 -1.8824 1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9232 2.2561 -0.2208 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4126 -1.7481 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 0.6480 -1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 0.1858 1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9935 1.6237 0.7230 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3839 0.1505 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 1.1396 2.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 -1.6282 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3495 -0.8207 -0.1663 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0466 1.3669 -1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8421 3.8183 -0.0416 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0692 -1.9738 -1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7904 -0.4422 -1.5379 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6533 1.8487 1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 2.5999 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 4.4467 -0.4775 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4540 -3.2011 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9753 -1.7938 2.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4248 3.5489 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6230 0.4314 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3006 4.4581 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4499 5.8563 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2232 -1.2789 0.3120 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2188 -1.7725 1.3618 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0914 -2.9016 0.8131 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5775 -2.0233 -1.4901 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6729 -2.5375 -0.5530 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1510 -1.5438 -2.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4486 1.0351 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 -0.1567 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0347 -1.5463 2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 -0.1726 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 -2.8146 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3697 -2.1682 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 2.1596 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9968 1.3391 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1030 -0.1639 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1474 -0.1226 2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 -0.7164 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0393 0.3663 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4498 1.1319 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 0.6306 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 1.9906 2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 -2.3755 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 -1.3048 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6327 -2.1788 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5495 0.0962 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6165 1.8410 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 -2.2749 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2932 -1.7886 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7735 -2.8575 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8290 -1.2963 -2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 2.2961 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 2.6752 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9826 1.4571 2.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0982 2.0719 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9827 3.1770 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 4.5458 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7026 -3.8260 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3035 -3.2741 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4283 -3.6627 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0378 -2.0638 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8846 -0.8192 2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4614 -2.5364 2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6801 2.9546 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3138 4.1547 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 4.1040 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2038 4.2582 -1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 5.5437 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1700 -0.8057 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 5.8484 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 6.5191 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3290 6.3074 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 4.2782 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6526 1.3240 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 -2.0502 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8418 -0.9437 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5289 -3.8411 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8394 -2.8087 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4569 -1.7803 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9186 -2.9828 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6603 -2.3499 -3.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8528 -0.7153 -2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6894 -2.3151 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5920 -4.3635 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6386 -0.3626 -3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 88 1 0 0 0 0 2 29 1 0 0 0 0 2 92 1 0 0 0 0 3 31 1 0 0 0 0 3 93 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 26 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 47 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 28 2 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 23 1 0 0 0 0 19 29 1 0 0 0 0 19 53 1 0 0 0 0 20 27 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 28 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 25 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 23 38 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 31 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 29 34 1 0 0 0 0 29 39 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 37 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 37 1 0 0 0 0 34 40 1 0 0 0 0 34 76 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 85 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 40 91 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] (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C36H58O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-29,37-42,44H,9-17H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26-,27-,28+,29+,32+,33-,34-,35-,36+/m1/s1

4.3 InChlKey

MLKQAGPAYHTNQQ-BRDPIYJESA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O

4.5 lsomeric SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

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 2.54811 -4.41346 0 0
M  V30 2 C 2.54811 -3.43269 0 0
M  V30 3 C 1.69874 -2.94231 0 0
M  V30 4 C 1.69874 -1.96154 0 0
M  V30 5 C 2.54811 -1.47115 0 0
M  V30 6 C 2.54811 -0.490385 0 0
M  V30 7 C 3.39748 -1.46998e-15 0 0
M  V30 8 C 4.24686 -0.490385 0 0
M  V30 9 C 4.24686 -1.47115 0 0
M  V30 10 C 5.09623 -1.96154 0 0
M  V30 11 C 5.9456 -1.47115 0 0
M  V30 12 C 5.9456 -0.490385 0 0
M  V30 13 C 5.09623 -1.44276e-15 0 0
M  V30 14 C 5.09623 0.980769 0 0
M  V30 15 C 5.9456 1.47115 0 0
M  V30 16 C 6.79497 0.980769 0 0
M  V30 17 C 6.79497 -1.41553e-15 0 0
M  V30 18 C 7.64434 -0.490385 0 0
M  V30 19 C 8.49371 -2.25941e-15 0 0
M  V30 20 C 8.49371 0.980769 0 0
M  V30 21 C 7.64434 1.47115 0 0
M  V30 22 C 8.13472 2.32052 0 0
M  V30 23 C 7.15396 2.32052 0 0
M  V30 24 O 9.34308 1.47115 0 0
M  V30 25 O 9.34308 -0.490385 0 0
M  V30 26 C 6.79497 -0.980769 0 0
M  V30 27 C 3.39748 0.980769 0 0
M  V30 28 C 3.39748 -1.96154 0 0
M  V30 29 C 3.39748 -2.94231 0 0
M  V30 30 C 3.88787 -3.79168 0 0
M  V30 31 O 4.37825 -2.94231 0 0
M  V30 32 C 4.24686 0.490385 0 0
M  V30 33 C 1.69874 -0.980769 0 0
M  V30 34 O 1.69874 -1.4972e-15 0 0
M  V30 35 O 0.849371 -1.47115 0 0
M  V30 36 C -6.12944e-16 -0.980769 0 0
M  V30 37 C -0.849371 -1.47115 0 0
M  V30 38 C -1.69874 -0.980769 0 0
M  V30 39 C -1.69874 -8.9832e-16 0 0
M  V30 40 C -0.849371 0.490385 0 0
M  V30 41 O 0 0 0 0
M  V30 42 C -0.849371 1.47115 0 0
M  V30 43 O -1.69874 1.96154 0 0
M  V30 44 O -2.54811 0.490385 0 0
M  V30 45 O -2.54811 -1.47115 0 0
M  V30 46 O -0.849371 -2.45192 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 29
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 28
M  V30 7 1 5 6
M  V30 8 1 5 33
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 13
M  V30 12 1 8 9
M  V30 13 1 8 32
M  V30 14 2 9 10
M  V30 15 1 9 28
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 27
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 21
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 17 26
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 19 25
M  V30 31 1 20 21
M  V30 32 1 20 24
M  V30 33 1 21 22
M  V30 34 1 21 23
M  V30 35 1 28 29
M  V30 36 1 29 30
M  V30 37 1 29 31
M  V30 38 2 33 34
M  V30 39 1 33 35
M  V30 40 1 35 36
M  V30 41 1 36 41
M  V30 42 1 36 37
M  V30 43 1 37 38
M  V30 44 1 37 46
M  V30 45 1 38 39
M  V30 46 1 38 45
M  V30 47 1 39 40
M  V30 48 1 39 44
M  V30 49 1 40 41
M  V30 50 1 40 42
M  V30 51 1 42 43
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
大血藤	Stem of Sargentgloryvine	Caulis Sargentodoxae
柿叶	Persimmon Leaf	Diospyros kaki

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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