CAS号:104777-68-6-大车前苷 - Plantamajoside-科华智慧

1. 主信息

英文名:	Plantamajoside
中文名:	大车前苷
CAS编号:	104777-68-6
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)CO)OC(=O)C=CC3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
来源：	车前短筒兔耳草平车前
结构类型：	简单苯丙素类
其它名称或标识：	plantamajoside

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%	480	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 81 84 0 1 0 0 0 0 0999 V2000 0.1831 1.7368 -0.6437 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7605 -1.0133 0.9876 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7808 1.9559 0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.7001 0.5116 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4822 0.5574 1.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 2.6320 0.8203 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 4.1680 -1.9662 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3042 4.6962 -2.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4595 4.4535 0.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 -3.5121 1.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9239 1.3570 3.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 -1.4710 -1.6435 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6264 0.2328 -2.8592 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6597 -2.3391 -2.6488 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5354 -2.5287 -2.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2899 -2.7582 0.4412 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 1.0274 0.4194 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5213 -0.4612 0.2412 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3250 1.2976 0.3813 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3765 -1.3046 1.1898 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7860 2.6581 -0.1448 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4145 3.3738 -1.3403 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0856 0.3396 1.2982 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5717 4.2728 -0.9049 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5339 3.5273 0.0200 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7710 2.8267 1.1467 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1810 -2.7982 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 1.9804 2.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2409 0.0682 2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5835 -1.2069 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7233 0.3305 1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9774 -1.3843 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2385 -0.3784 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8989 -1.8728 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1963 0.2570 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7570 -1.6690 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6728 -0.3981 -1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2332 -2.3242 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3119 -2.1041 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1913 -1.6888 -1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2703 -2.2095 -1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 -2.2179 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6079 -2.4288 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0285 -2.4369 1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9870 -2.5426 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 1.3558 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7908 -0.7230 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6979 1.2260 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 -1.0937 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2706 3.3784 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7532 2.6461 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8323 0.5513 2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 5.1866 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1125 2.7981 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 3.5566 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 -3.0725 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1428 -3.1006 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4682 2.5922 2.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1770 1.1938 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 2.7182 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 4.8205 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 3.9037 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9571 5.0967 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -1.0062 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 0.5843 3.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 -4.4590 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3043 0.0193 2.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8941 1.4084 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 0.8135 3.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1943 -1.1001 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 -2.1222 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7923 1.2633 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -2.1749 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6340 -3.3297 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9789 -2.1197 -2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9772 -2.1618 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 1.1160 -2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9788 -3.2193 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3099 -2.5279 2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0926 -2.4248 -3.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3639 -2.8096 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 18 1 0 0 0 0 4 30 1 0 0 0 0 5 23 1 0 0 0 0 5 29 1 0 0 0 0 6 19 1 0 0 0 0 6 60 1 0 0 0 0 7 22 1 0 0 0 0 7 61 1 0 0 0 0 8 24 1 0 0 0 0 8 62 1 0 0 0 0 9 25 1 0 0 0 0 9 63 1 0 0 0 0 10 27 1 0 0 0 0 10 66 1 0 0 0 0 11 28 1 0 0 0 0 11 69 1 0 0 0 0 12 30 2 0 0 0 0 13 37 1 0 0 0 0 13 77 1 0 0 0 0 14 40 1 0 0 0 0 14 78 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 20 1 0 0 0 0 18 47 1 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 20 27 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 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 31 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 70 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 39 1 0 0 0 0 34 71 1 0 0 0 0 35 37 1 0 0 0 0 35 72 1 0 0 0 0 36 38 2 0 0 0 0 36 73 1 0 0 0 0 37 40 2 0 0 0 0 38 40 1 0 0 0 0 38 74 1 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 41 43 1 0 0 0 0 41 75 1 0 0 0 0 42 44 2 0 0 0 0 42 76 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,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

4.2 InChl

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

4.3 InChlKey

KFEFLPDKISUVNR-QJEHNBJNSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)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)CO)OC(=O)/C=C/C3=CC(=C(C=C3)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 1.19904e-14 0 0
M  V30 2 C 7.79423 0.5 0 0
M  V30 3 C 8.66025 1.19904e-14 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 3.21965e-15 0 0
M  V30 14 C 2.59808 0.5 0 0
M  V30 15 O 3.4641 6.88338e-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 O 0.866025 0.5 0 0
M  V30 19 C 0.866025 1.5 0 0
M  V30 20 O 1.73205 2 0 0
M  V30 21 C -1.33227e-15 2 0 0
M  V30 22 C -4.44089e-16 3 0 0
M  V30 23 C 0.866025 3.5 0 0
M  V30 24 C 0.866025 4.5 0 0
M  V30 25 C 1.73205 5 0 0
M  V30 26 C 2.59808 4.5 0 0
M  V30 27 C 2.59808 3.5 0 0
M  V30 28 C 1.73205 3 0 0
M  V30 29 O 3.4641 5 0 0
M  V30 30 O 1.73205 6 0 0
M  V30 31 O 0.866025 -1.5 0 0
M  V30 32 C 3.60822e-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 -5.55112e-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 18
M  V30 21 1 14 15
M  V30 22 1 14 16
M  V30 23 1 16 17
M  V30 24 1 18 19
M  V30 25 2 19 20
M  V30 26 1 19 21
M  V30 27 2 21 22
M  V30 28 1 22 23
M  V30 29 1 23 28
M  V30 30 2 23 24
M  V30 31 1 24 25
M  V30 32 2 25 26
M  V30 33 1 25 30
M  V30 34 1 26 27
M  V30 35 1 26 29
M  V30 36 2 27 28
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
车前草	all-grass of Rippleseed plantain	Herba Plantaginis
车前子	seed of Asiatic pantain	Semen Plantaginis

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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