CAS号:1137648-52-2-海南冬青苷D - Ilexhainanoside D-科华智慧

1. 主信息

英文名:	Ilexhainanoside D
中文名:	海南冬青苷D
CAS编号:	1137648-52-2
化学分子式：	C₃₆H₅₆O₁₁
化学分子量：	664.8 g/mol
SMILES：	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
来源：	毛冬青
结构类型：	三萜类
其它名称或标识：	1-O-(((1S,4aR,6aS,6bR,8R,10S,12aR)-8-Carboxy-1,10-dihydroxy-2,2,6a,6b,8,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenyl)carbonyl)-beta-L-allopyranose beta-L-allopyranose, 1-O-(((1S,4aR,6aS,6bR,8R,10S,12aR)-8-carboxy-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-1,10-dihydroxy-2,2,6a,6b,8,12a-hexamethyl-4a(2H)-picenyl)carbonyl)- Ilexhainanoside D

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≥99%	1600	点击购买	-20℃	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 8.4321 0.7628 0.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6427 -4.4007 -1.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 0.2500 -0.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 3.4490 -0.3826 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1274 -0.0285 1.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8119 2.7858 1.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8827 1.3832 0.7723 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3629 2.5688 -2.3316 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7689 4.2438 -2.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3115 4.7553 0.7547 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5995 1.5474 3.4208 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -0.0777 -0.4110 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8536 -0.7555 0.4912 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1739 0.0780 0.7936 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7200 -1.2525 -0.8864 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7198 0.6121 -0.5830 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4103 0.6323 -1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1304 -1.9380 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 1.4634 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 -2.5307 0.3607 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2129 -1.4269 1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 -0.6740 -1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -1.7610 -0.5582 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1546 1.2414 -0.5287 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2370 -0.8924 1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 -1.4999 -1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 1.0230 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 -2.0088 1.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 1.2104 1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 -2.3737 -1.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1265 0.2192 0.1224 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2812 -4.0753 0.1599 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6464 -0.3113 1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6400 -2.4671 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7055 -4.6943 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5669 -3.9762 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 1.5867 -1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5999 -0.4212 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 2.5540 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6552 -6.1967 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3432 -4.5843 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 1.5339 -0.2346 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4338 2.3292 -1.4188 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0231 3.6653 -0.9660 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3080 2.6349 1.3137 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9682 3.4791 0.2211 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2727 2.3372 2.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -1.5924 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 -0.2813 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6786 1.2825 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 -0.0893 -2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 1.8481 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 2.3303 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 -2.3964 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1124 -0.7197 2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 -2.2325 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -0.5646 -2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 0.3375 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2835 -1.8070 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9391 -1.2064 2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3529 -0.9596 -2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 -2.4432 -2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 0.6424 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 1.5180 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 1.8306 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -2.4967 2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 2.1062 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 0.8963 2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 1.5401 2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 -1.9839 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -2.9491 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9739 -3.0881 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2404 -0.6329 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6937 -4.5436 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7204 0.4567 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3332 -1.0991 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2179 -2.0402 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2461 -2.2738 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5866 -4.3826 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 -4.1746 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6679 0.6974 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6989 1.9630 -1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0840 2.3585 -2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 -6.7436 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2695 -6.3618 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 -6.6475 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7378 -5.1126 2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3438 -5.0319 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4511 -3.5517 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0002 0.0544 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2637 -4.6832 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3243 4.3082 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 2.0514 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 1.7415 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2292 4.3819 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4324 3.1483 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8977 3.0059 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 3.0842 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1354 1.7645 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6217 3.2561 2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4728 3.6211 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4950 5.1780 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2323 1.3664 4.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 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 21 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 29 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 28 2 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 32 1 0 0 0 0 20 54 1 0 0 0 0 21 28 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 26 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 26 1 0 0 0 0 23 34 1 0 0 0 0 23 38 1 0 0 0 0 24 31 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 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 33 1 0 0 0 0 31 73 1 0 0 0 0 32 35 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 36 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 35 41 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,8aR,12S,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

4.2 InChl

InChI=1S/C36H56O11/c1-31(2)13-15-36(30(45)47-28-26(41)25(40)24(39)19(17-37)46-28)16-14-33(4)18(23(36)27(31)42)7-8-20-32(3)11-10-22(38)35(6,29(43)44)21(32)9-12-34(20,33)5/h7,19-28,37-42H,8-17H2,1-6H3,(H,43,44)/t19-,20-,21-,22+,23-,24-,25+,26-,27+,28+,32-,33-,34-,35-,36+/m1/s1

4.3 InChlKey

PWXPWSCNXVCOCA-YFIGHCCUSA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C

4.5 lsomeric SMILES

C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C(=O)O)O

4.6 SDF文件

补充中

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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