CAS号:108524-93-2-毛冬青皂苷A - Ilexsaponin A1-科华智慧

1. 主信息

英文名:	Ilexsaponin A1
中文名:	毛冬青皂苷A
CAS编号:	108524-93-2
化学分子式：	C₃₆H₅₆O₁₁
化学分子量：	664.8 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
来源：	毛冬青
结构类型：	三萜类
其它名称或标识：	ilexsaponin A1

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%	960	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 103108 0 1 0 0 0 0 0999 V2000 -0.6976 4.4459 1.1136 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3269 -0.8479 -0.3559 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5143 -0.1772 0.6835 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 -3.4868 0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1713 0.0987 -1.1757 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7096 -2.9538 -1.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9194 -1.3197 -0.7878 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 -2.4901 2.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7746 -4.1731 2.0394 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3381 -4.6959 -0.7472 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6570 -1.4952 -3.4299 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6659 0.0363 0.4422 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7320 0.6178 -0.5606 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0551 -0.2300 -0.8143 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6620 1.2669 0.8511 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6294 -0.6476 0.5897 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3560 -0.5814 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 1.8944 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 2.6016 -0.4032 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5811 -1.4461 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3052 1.8370 0.5108 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4265 0.7538 1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0332 1.1235 -1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0684 -1.2687 0.5641 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1012 0.6952 -1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 1.5893 1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 -1.1178 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 1.7929 -1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 4.1638 -0.1651 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8295 -1.4424 -1.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4311 2.4177 1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0207 -0.2986 -0.1878 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5124 0.1157 -1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6697 2.5484 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7094 4.7411 -0.1873 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5806 4.0419 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6097 -1.4874 1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 0.4937 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0734 -2.6407 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 4.8598 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 6.2565 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9127 -1.4639 0.2114 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4500 -2.2568 1.4028 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0391 -3.5960 0.9593 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3454 -2.5745 -1.3217 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9942 -3.4169 -0.2208 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3200 -2.2836 -2.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 1.5244 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7578 0.2952 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6365 -1.1843 2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 0.1900 2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 2.5133 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9824 -1.7712 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2478 -2.3463 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 0.6880 2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 -0.2650 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8469 0.3066 -2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6846 1.8398 -2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1535 1.6553 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7841 0.9266 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 1.0653 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5049 2.5345 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -0.7884 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 -1.6186 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4859 -1.9115 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 2.2168 -2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 -2.2866 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7581 -1.8335 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 -1.1820 -2.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 2.0669 2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 2.9879 2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 3.1264 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1406 0.6080 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5759 -0.7139 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1879 0.8757 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2943 2.0997 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 2.4062 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1439 4.5431 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5958 4.4579 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 4.2245 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6114 -0.5462 2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0402 -2.2166 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6420 -1.8578 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 5.9376 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 4.7034 -2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 4.5100 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3275 6.5472 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8439 6.5834 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3187 6.8135 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 4.8245 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8832 -0.1673 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2558 -4.3837 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 -1.9803 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1984 -1.6694 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2451 -4.3112 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4716 -3.0867 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9223 -2.9451 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 -3.0041 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1815 -1.7123 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6701 -3.2051 -2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4783 -3.5515 2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5229 -5.1173 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2960 -1.3186 -4.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 90 1 0 0 0 0 2 32 1 0 0 0 0 2 91 1 0 0 0 0 3 38 1 0 0 0 0 3 42 1 0 0 0 0 4 39 1 0 0 0 0 4 92 1 0 0 0 0 5 38 2 0 0 0 0 6 39 2 0 0 0 0 7 42 1 0 0 0 0 7 45 1 0 0 0 0 8 43 1 0 0 0 0 8 98 1 0 0 0 0 9 44 1 0 0 0 0 9101 1 0 0 0 0 10 46 1 0 0 0 0 10102 1 0 0 0 0 11 47 1 0 0 0 0 11103 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 48 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 26 1 0 0 0 0 21 34 1 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 28 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 32 1 0 0 0 0 24 37 1 0 0 0 0 24 39 1 0 0 0 0 25 33 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 29 35 1 0 0 0 0 29 40 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 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 36 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 36 1 0 0 0 0 35 41 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 42 43 1 0 0 0 0 42 93 1 0 0 0 0 43 44 1 0 0 0 0 43 94 1 0 0 0 0 44 46 1 0 0 0 0 44 95 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 96 1 0 0 0 0 46 97 1 0 0 0 0 47 99 1 0 0 0 0 47100 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C36H56O11/c1-18-9-14-36(30(44)47-28-26(41)25(40)24(39)20(17-37)46-28)16-15-32(3)19(27(36)35(18,6)45)7-8-21-31(2)12-11-23(38)34(5,29(42)43)22(31)10-13-33(21,32)4/h7,18,20-28,37-41,45H,8-17H2,1-6H3,(H,42,43)/t18-,20-,21-,22-,23+,24-,25+,26-,27-,28+,31-,32-,33-,34-,35-,36+/m1/s1

4.3 InChlKey

AWFZJSUJFSUBQU-MOJLLMCOSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)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(CC[C@@H]([C@]5(C)C(=O)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 47 52 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.54906 -4.41509 0 0
M  V30 2 C 2.54906 -3.43396 0 0
M  V30 3 C 1.69937 -2.9434 0 0
M  V30 4 C 1.69937 -1.96226 0 0
M  V30 5 C 2.54906 -1.4717 0 0
M  V30 6 C 2.54906 -0.490566 0 0
M  V30 7 C 3.39874 -2.77765e-15 0 0
M  V30 8 C 4.24843 -0.490566 0 0
M  V30 9 C 4.24843 -1.4717 0 0
M  V30 10 C 5.09811 -1.96226 0 0
M  V30 11 C 5.9478 -1.4717 0 0
M  V30 12 C 5.9478 -0.490566 0 0
M  V30 13 C 5.09811 -3.40399e-15 0 0
M  V30 14 C 5.09811 0.981132 0 0
M  V30 15 C 5.9478 1.4717 0 0
M  V30 16 C 6.79748 0.981132 0 0
M  V30 17 C 6.79748 -4.46603e-15 0 0
M  V30 18 C 7.64717 -0.490566 0 0
M  V30 19 C 8.49685 -5.52807e-15 0 0
M  V30 20 C 8.49685 0.981132 0 0
M  V30 21 C 7.64717 1.4717 0 0
M  V30 22 C 8.13773 2.32138 0 0
M  V30 23 C 7.1566 2.32138 0 0
M  V30 24 O 7.64717 3.17107 0 0
M  V30 25 O 6.17547 2.32138 0 0
M  V30 26 O 9.34654 1.4717 0 0
M  V30 27 C 6.79748 -0.981132 0 0
M  V30 28 C 3.39874 0.981132 0 0
M  V30 29 C 3.39874 -1.96226 0 0
M  V30 30 C 3.39874 -2.9434 0 0
M  V30 31 C 3.88931 -3.79308 0 0
M  V30 32 O 4.37987 -2.9434 0 0
M  V30 33 C 4.24843 0.490566 0 0
M  V30 34 C 1.69937 -0.981132 0 0
M  V30 35 O 1.69937 -2.15132e-15 0 0
M  V30 36 O 0.849685 -1.4717 0 0
M  V30 37 C 7.52333e-16 -0.981132 0 0
M  V30 38 C -0.849685 -1.4717 0 0
M  V30 39 C -1.69937 -0.981132 0 0
M  V30 40 C -1.69937 -2.45087e-16 0 0
M  V30 41 C -0.849685 0.490566 0 0
M  V30 42 O 0 0 0 0
M  V30 43 C -0.849685 1.4717 0 0
M  V30 44 O -1.69937 1.96226 0 0
M  V30 45 O -2.54906 0.490566 0 0
M  V30 46 O -2.54906 -1.4717 0 0
M  V30 47 O -0.849685 -2.45283 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 3 4
M  V30 5 1 4 5
M  V30 6 1 5 29
M  V30 7 1 5 6
M  V30 8 1 5 34
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 33
M  V30 14 2 9 10
M  V30 15 1 9 29
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 28
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 27
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 20 26
M  V30 32 1 21 22
M  V30 33 1 21 23
M  V30 34 2 23 24
M  V30 35 1 23 25
M  V30 36 1 29 30
M  V30 37 1 30 31
M  V30 38 1 30 32
M  V30 39 2 34 35
M  V30 40 1 34 36
M  V30 41 1 36 37
M  V30 42 1 37 42
M  V30 43 1 37 38
M  V30 44 1 38 39
M  V30 45 1 38 47
M  V30 46 1 39 40
M  V30 47 1 39 46
M  V30 48 1 40 41
M  V30 49 1 40 45
M  V30 50 1 41 42
M  V30 51 1 41 43
M  V30 52 1 43 44
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