CAS号:42719-32-4-长梗冬青苷；具栖冬青苷

1. 主信息

英文名:	Pedunculoside
中文名:	长梗冬青苷；具栖冬青苷
CAS编号:	42719-32-4
化学分子式：	C₃₆H₅₈O₁₀
化学分子量：	650.8 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
来源：	冬青枸骨铁冬青
结构类型：	三萜类
其它名称或标识：	pedunculoside pedunculosyl-3,23-O-acetalcyclohexanone

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%	216	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 -8.3256 1.3466 -0.5936 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3496 -4.4744 0.8746 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9634 2.2515 1.7878 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 0.1629 0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 -0.0134 -1.0805 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5084 1.3542 -0.8486 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0811 2.1921 2.6821 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 3.6097 1.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3892 4.4968 -0.8338 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5021 1.8580 -3.5508 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7561 0.1069 0.4057 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8135 -0.4041 -0.6420 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0698 0.5334 -0.9289 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8042 -1.1664 0.8093 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6907 0.9118 0.4663 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4651 0.7076 1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 -1.7797 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6484 1.6283 1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 -2.5172 -0.4260 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1103 1.5892 0.4332 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1096 -0.9439 -1.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 -0.7176 1.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 -1.8124 0.5478 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1254 -0.2943 -1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -1.5907 1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 1.2549 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 -1.6395 -1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0609 0.7056 -0.4271 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0861 -4.0912 -0.2835 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7110 1.7728 -1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5037 0.3576 -1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6287 -2.3116 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 -2.5578 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5157 -4.7145 -0.2094 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7042 1.6295 1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0961 3.0508 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3657 -4.0525 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 -0.4566 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -4.7050 -1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 -6.2322 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 1.4536 0.4140 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8167 1.9821 1.4769 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4601 3.2981 1.0394 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9592 2.6202 -1.3333 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0105 3.1987 -0.3833 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5226 2.4023 -2.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2693 -1.2899 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 -0.0522 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 1.2611 2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -0.0768 2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2996 2.5610 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0785 1.9113 2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 -2.3860 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 -1.6533 -2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9025 -0.1470 -2.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6099 0.2996 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 -0.6754 2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2485 -1.2797 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 -0.4820 -2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2645 -2.5520 2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2261 -1.1172 2.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 2.1008 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3077 0.9425 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 1.6832 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 -2.0518 -2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2518 -0.2345 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5393 2.1027 -2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 1.5816 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4191 2.6392 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4912 1.2465 -2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1945 -0.3317 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 -2.9358 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 -2.9755 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 -1.9548 2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0788 -2.4080 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1113 -2.1427 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0137 -4.5344 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8142 0.6308 2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1006 2.2332 2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3697 -4.4949 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 -4.2427 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0758 3.5358 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3995 3.6603 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8133 3.1376 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -4.3618 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7773 -4.4630 -2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 -5.7940 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0514 -6.5010 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5546 -6.6044 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0241 -6.7770 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8988 0.7417 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 -5.4270 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5974 1.6060 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 2.1074 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5874 1.2327 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 4.1279 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0919 3.2895 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9135 2.5759 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7154 2.4386 3.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 3.3407 -3.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3510 1.6862 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1790 3.7555 2.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5922 5.0538 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 1.7234 -4.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 91 1 0 0 0 0 2 29 1 0 0 0 0 2 92 1 0 0 0 0 3 35 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 27 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 28 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 27 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 65 1 0 0 0 0 28 31 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 31 71 1 0 0 0 0 32 72 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 40 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 80 1 0 0 0 0 37 81 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 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 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,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C36H58O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,19,21-29,37-42,44H,8-18H2,1-6H3/t19-,21-,22-,23-,24+,25-,26+,27-,28-,29+,31+,32+,33-,34-,35-,36+/m1/s1

4.3 InChlKey

LARPFJIXBULVPK-FBAXZNBGSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)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)CO)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 2.06886e-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 -7.64434 -3.1699 0 0
M  V30 25 O -9.34308 -1.47115 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 -1.12925e-15 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 6.80545e-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 20 21
M  V30 31 1 20 25
M  V30 32 1 21 22
M  V30 33 1 21 23
M  V30 34 1 23 24
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
长梗冬青	Longpedicel Holly	Ilex pedunculosa
枸骨叶	Folium Ilicis Cornutae	-
救必应	Ovateleaf Holly	Ilex rotunda
骆驼蓬	Common Peganum	Peganum harmala
南鹤虱	Fructus Carotae	-
千年健	rhizome of Obscured Homalome	Rhizoma Homalomee occultae
四季青	Purpleflower Holly Leaf	Folium Llicis Chinensis

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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