CAS号:147331-98-4-车前草苷D - Plantainoside D-科华智慧

1. 主信息

英文名:	Plantainoside D
中文名:	车前草苷D
CAS编号:	147331-98-4
化学分子式：	C₂₉H₃₆O₁₆
化学分子量：	640.6 g/mol
SMILES：	C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
来源：	胡黄连
结构类型：	简单苯丙素类
其它名称或标识：	plantainoside 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≥95%	2304	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 81 84 0 1 0 0 0 0 0999 V2000 -3.5466 0.5051 0.8746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -1.6716 -0.8552 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3908 0.7375 -0.5357 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9519 0.8497 -1.9331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 -3.1869 0.9188 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0669 -2.2834 1.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1516 1.2955 3.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3801 3.0313 2.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8400 1.8220 0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 0.5982 -2.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5310 -0.2376 -2.8391 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 -0.6181 -2.7613 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 -3.0808 -1.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 -1.2054 0.9736 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3080 3.1967 -0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2147 4.7367 1.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.5218 0.0484 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1216 0.1444 -1.0142 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1811 -1.4863 0.9103 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9723 0.5151 0.8089 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2995 -0.8996 -1.7736 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4777 1.6340 1.7195 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9907 1.8132 1.5932 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3328 -2.4213 0.0483 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4186 1.8880 0.1274 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8127 0.7340 -0.6748 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3332 -0.2498 -2.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1297 0.8526 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 -4.3637 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 -4.8942 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 0.2999 -2.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 -3.9124 1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2773 -3.9459 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 1.2855 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 -2.9713 2.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 -3.0382 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 -2.0638 2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9592 1.2013 -1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 -2.0972 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.1260 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1729 2.2294 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 2.8980 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9828 3.1049 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0763 3.7734 1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4345 3.8770 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7949 -1.0922 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 0.8823 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 -0.9280 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3381 -0.4597 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9583 -1.5678 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9594 2.5739 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5252 1.0113 2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 -3.1051 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1115 2.8515 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1942 -0.2343 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 -1.0322 -3.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8735 0.3609 -3.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2080 0.8313 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7089 1.7742 -2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5456 0.2068 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6405 -2.7837 1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6016 0.4616 3.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9071 3.7630 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1219 0.9646 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -4.1620 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 -5.1153 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 -5.1163 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 -5.8434 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7398 -0.1388 -3.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 -4.6788 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0450 2.0585 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 -2.9341 2.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 -1.3353 2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 0.4169 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -3.7927 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4070 -0.6230 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 1.6293 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2197 2.8354 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6376 4.3660 2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5093 2.5903 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6654 5.1854 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 18 1 0 0 0 0 4 60 1 0 0 0 0 5 24 1 0 0 0 0 5 29 1 0 0 0 0 6 19 1 0 0 0 0 6 61 1 0 0 0 0 7 22 1 0 0 0 0 7 62 1 0 0 0 0 8 23 1 0 0 0 0 8 63 1 0 0 0 0 9 25 1 0 0 0 0 9 64 1 0 0 0 0 10 27 1 0 0 0 0 10 31 1 0 0 0 0 11 28 1 0 0 0 0 11 69 1 0 0 0 0 12 31 2 0 0 0 0 13 36 1 0 0 0 0 13 75 1 0 0 0 0 14 39 1 0 0 0 0 14 76 1 0 0 0 0 15 43 1 0 0 0 0 15 80 1 0 0 0 0 16 45 1 0 0 0 0 16 81 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 27 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 32 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 70 1 0 0 0 0 34 38 2 0 0 0 0 34 71 1 0 0 0 0 35 37 2 0 0 0 0 35 72 1 0 0 0 0 36 39 2 0 0 0 0 37 39 1 0 0 0 0 37 73 1 0 0 0 0 38 40 1 0 0 0 0 38 74 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 41 77 1 0 0 0 0 42 44 2 0 0 0 0 42 78 1 0 0 0 0 43 45 2 0 0 0 0 44 45 1 0 0 0 0 44 79 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)29(43-19)45-27-23(37)20(12-42-21(35)6-3-13-1-4-15(31)17(33)9-13)44-28(26(27)40)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29+/m1/s1

4.3 InChlKey

CBZYUWGJNYOKHT-ZKDZFUIGSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.9282 -9.76996e-15 0 0
M  V30 2 C -7.79423 -0.5 0 0
M  V30 3 C -8.66025 -9.76996e-15 0 0
M  V30 4 C -8.66025 1 0 0
M  V30 5 C -7.79423 1.5 0 0
M  V30 6 C -6.9282 1 0 0
M  V30 7 C -6.06218 1.5 0 0
M  V30 8 C -5.19615 1 0 0
M  V30 9 O -4.33013 1.5 0 0
M  V30 10 C -3.4641 1 0 0
M  V30 11 C -2.59808 1.5 0 0
M  V30 12 C -1.73205 1 0 0
M  V30 13 C -1.73205 -1.9984e-15 0 0
M  V30 14 C -2.59808 -0.5 0 0
M  V30 15 O -3.4641 -5.10703e-15 0 0
M  V30 16 C -2.59808 -1.5 0 0
M  V30 17 O -3.4641 -2 0 0
M  V30 18 C -3.4641 -3 0 0
M  V30 19 O -4.33013 -3.5 0 0
M  V30 20 C -2.59808 -3.5 0 0
M  V30 21 C -2.59808 -4.5 0 0
M  V30 22 C -3.4641 -5 0 0
M  V30 23 C -3.4641 -6 0 0
M  V30 24 C -4.33013 -6.5 0 0
M  V30 25 C -5.19615 -6 0 0
M  V30 26 C -5.19615 -5 0 0
M  V30 27 C -4.33013 -4.5 0 0
M  V30 28 O -6.06218 -6.5 0 0
M  V30 29 O -4.33013 -7.5 0 0
M  V30 30 O -0.866025 -0.5 0 0
M  V30 31 O -0.866025 1.5 0 0
M  V30 32 C -2.88658e-15 1 0 0
M  V30 33 C 0.866025 1.5 0 0
M  V30 34 C 1.73205 1 0 0
M  V30 35 C 1.73205 1.88738e-15 0 0
M  V30 36 C 0.866025 -0.5 0 0
M  V30 37 O -0 -0 0 0
M  V30 38 C 0.866025 -1.5 0 0
M  V30 39 O 1.73205 -2 0 0
M  V30 40 O 2.59808 -0.5 0 0
M  V30 41 O 2.59808 1.5 0 0
M  V30 42 O 0.866025 2.5 0 0
M  V30 43 O -2.59808 2.5 0 0
M  V30 44 O -9.52628 1.5 0 0
M  V30 45 O -9.52628 -0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 45
M  V30 6 1 4 5
M  V30 7 1 4 44
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 15
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 11 43
M  V30 17 1 12 13
M  V30 18 1 12 31
M  V30 19 1 13 14
M  V30 20 1 13 30
M  V30 21 1 14 15
M  V30 22 1 14 16
M  V30 23 1 16 17
M  V30 24 1 17 18
M  V30 25 2 18 19
M  V30 26 1 18 20
M  V30 27 2 20 21
M  V30 28 1 21 22
M  V30 29 1 22 27
M  V30 30 2 22 23
M  V30 31 1 23 24
M  V30 32 2 24 25
M  V30 33 1 24 29
M  V30 34 1 25 26
M  V30 35 1 25 28
M  V30 36 2 26 27
M  V30 37 1 31 32
M  V30 38 1 32 37
M  V30 39 1 32 33
M  V30 40 1 33 34
M  V30 41 1 33 42
M  V30 42 1 34 35
M  V30 43 1 34 41
M  V30 44 1 35 36
M  V30 45 1 35 40
M  V30 46 1 36 37
M  V30 47 1 36 38
M  V30 48 1 38 39
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
鞭打绣球	Diversifolious Hemiphragma	Hemiphragma heterophyllum
长叶车前	Buckhorn Plantain	Plantago lanceolata
车前	Asiatic Plantain Equivalent plant: Plantago major	Plantago asiatica
车前子	seed of Asiatic pantain	Semen Plantaginis
西藏胡黄连	Figwortflower Picrorhiza	Picrorhiza scrophulariiflora
玉簪叶车前	Jadehairpin-leaf Plantain	Plantago hostifolia

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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