CAS号:13463-28-0-圣草次苷 - Eriocitrin-科华智慧

1. 主信息

英文名:	Eriocitrin
中文名:	圣草次苷
CAS编号:	13463-28-0
化学分子式：	C₂₇H₃₂O₁₅
化学分子量：	596.5 g/mol
SMILES：	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
来源：	酸橙常山胡柚刺头复叶耳蕨柠檬
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	eriocitrin eriodictyol 7-O-beta-rutinoside

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%	430	点击购买	2-8°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 74 78 0 1 0 0 0 0 0999 V2000 -3.1629 -0.8696 0.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0861 1.9009 -0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 2.8045 -2.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3357 0.8648 0.7081 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 -2.8090 1.0294 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9387 -0.6400 3.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5745 -3.1880 2.5718 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5665 5.1846 -0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 4.0704 1.1068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 2.0724 -0.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2096 -1.2450 0.4586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3707 -2.8316 -3.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 -1.8700 -3.5924 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2811 2.1027 2.4254 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7889 0.9058 2.3508 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3447 -0.1401 -0.2094 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1195 0.2118 1.0627 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4383 -1.0471 1.8695 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1916 -1.9100 2.0641 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7675 3.9046 0.1427 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6524 3.0840 -0.7937 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4201 3.2154 0.3643 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2409 2.8638 -0.9690 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4502 -2.1218 0.7441 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9134 1.1088 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 2.0851 -1.8553 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1785 1.8386 -3.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1788 -2.5530 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -2.0179 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 -1.7667 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2816 -2.8278 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -1.5155 -0.2939 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9692 -2.0225 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 -1.0050 -1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2099 -2.5596 -2.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 -1.6750 -2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5728 -0.8655 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 0.3332 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 -1.4664 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4699 0.9318 1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9087 -0.8677 1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7283 0.3314 1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9638 -0.7461 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5505 0.9029 1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2365 -1.6307 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5323 -1.4516 2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 4.0727 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 3.6807 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 2.3067 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 3.7817 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0365 -2.7536 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 1.6876 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 0.7957 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 1.1036 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 1.3256 -3.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 1.2259 -3.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 2.7851 -3.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8509 0.2578 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7215 -0.0849 2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 -3.7159 2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 5.0498 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 3.6073 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9123 2.0178 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 -1.8064 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 -2.6050 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 -3.2536 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1769 -1.2429 -2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 0.0767 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 0.8166 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9841 -2.3995 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2605 -3.1931 -3.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8866 -1.3403 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 2.3692 2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4839 1.7266 2.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 58 1 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 59 1 0 0 0 0 7 19 1 0 0 0 0 7 60 1 0 0 0 0 8 20 1 0 0 0 0 8 61 1 0 0 0 0 9 22 1 0 0 0 0 9 62 1 0 0 0 0 10 23 1 0 0 0 0 10 63 1 0 0 0 0 11 30 1 0 0 0 0 11 32 1 0 0 0 0 12 35 1 0 0 0 0 12 71 1 0 0 0 0 13 36 2 0 0 0 0 14 40 1 0 0 0 0 14 73 1 0 0 0 0 15 42 1 0 0 0 0 15 74 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 31 2 0 0 0 0 29 30 2 0 0 0 0 29 64 1 0 0 0 0 30 33 1 0 0 0 0 31 35 1 0 0 0 0 31 66 1 0 0 0 0 32 34 1 0 0 0 0 32 37 1 0 0 0 0 32 65 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 36 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 69 1 0 0 0 0 39 41 2 0 0 0 0 39 70 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1

4.3 InChlKey

OMQADRGFMLGFJF-MNPJBKLOSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)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 42 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 11.2583 1.5 0 0
M  V30 2 C 11.2583 0.5 0 0
M  V30 3 C 12.1244 -1.40443e-14 0 0
M  V30 4 C 12.1244 -1 0 0
M  V30 5 C 11.2583 -1.5 0 0
M  V30 6 C 10.3923 -1 0 0
M  V30 7 O 10.3923 -9.88098e-15 0 0
M  V30 8 O 9.52628 -1.5 0 0
M  V30 9 C 8.66025 -1 0 0
M  V30 10 C 7.79423 -1.5 0 0
M  V30 11 C 7.79423 -2.5 0 0
M  V30 12 C 6.9282 -3 0 0
M  V30 13 C 6.06218 -2.5 0 0
M  V30 14 C 6.06218 -1.5 0 0
M  V30 15 O 6.9282 -1 0 0
M  V30 16 O 5.19615 -1 0 0
M  V30 17 C 4.33013 -1.5 0 0
M  V30 18 C 4.33013 -2.5 0 0
M  V30 19 C 3.4641 -3 0 0
M  V30 20 C 2.59808 -2.5 0 0
M  V30 21 C 1.73205 -3 0 0
M  V30 22 O 1.73205 -4 0 0
M  V30 23 C 0.866025 -2.5 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 O 1.73205 -1 0 0
M  V30 26 C 2.59808 -1.5 0 0
M  V30 27 C 3.4641 -1 0 0
M  V30 28 C -2.4037e-15 -1 0 0
M  V30 29 C -0.866025 -1.5 0 0
M  V30 30 C -1.73205 -1 0 0
M  V30 31 C -1.73205 2.38698e-15 0 0
M  V30 32 C -0.866025 0.5 0 0
M  V30 33 C 0 -0 0 0
M  V30 34 O -2.59808 0.5 0 0
M  V30 35 O -2.59808 -1.5 0 0
M  V30 36 O 3.4641 -4 0 0
M  V30 37 O 5.19615 -3 0 0
M  V30 38 O 6.9282 -4 0 0
M  V30 39 O 8.66025 -3 0 0
M  V30 40 O 11.2583 -2.5 0 0
M  V30 41 O 12.9904 -1.5 0 0
M  V30 42 O 12.9904 0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 42
M  V30 6 1 4 5
M  V30 7 1 4 41
M  V30 8 1 5 6
M  V30 9 1 5 40
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 11 39
M  V30 18 1 12 13
M  V30 19 1 12 38
M  V30 20 1 13 14
M  V30 21 1 13 37
M  V30 22 1 14 15
M  V30 23 1 14 16
M  V30 24 1 16 17
M  V30 25 1 17 27
M  V30 26 2 17 18
M  V30 27 1 18 19
M  V30 28 2 19 20
M  V30 29 1 19 36
M  V30 30 1 20 26
M  V30 31 1 20 21
M  V30 32 2 21 22
M  V30 33 1 21 23
M  V30 34 1 23 24
M  V30 35 1 24 25
M  V30 36 1 24 28
M  V30 37 1 25 26
M  V30 38 2 26 27
M  V30 39 1 28 33
M  V30 40 2 28 29
M  V30 41 1 29 30
M  V30 42 2 30 31
M  V30 43 1 30 35
M  V30 44 1 31 32
M  V30 45 1 31 34
M  V30 46 2 32 33
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
薄荷	Mentha, Peppermint	herba Menthae
枳实	immature fruit of Seville orange	Fructus Aurantii Immaturus

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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