CAS号:51803-68-0-3,3'-二甲基鞣花酸-4'-O-葡萄糖苷 - 3,3'-Di-O-Methylellagic Acid 4'-Glucoside-科华智慧

1. 主信息

英文名:	3,3'-Di-O-Methylellagic Acid 4'-Glucoside
中文名:	3,3'-二甲基鞣花酸-4'-O-葡萄糖苷
CAS编号:	51803-68-0
化学分子式：	C₂₂H₂₀O₁₃
化学分子量：	492.4 g/mol
SMILES：	COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)OC5C(C(C(C(O5)CO)O)O)O)O
来源：	山茱萸
结构类型：	鞣质
其它名称或标识：	-

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	2mg	HPLC≥99%	2912	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 55 59 0 1 0 0 0 0 0999 V2000 3.7189 0.9476 -0.5586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 -1.0091 -0.8872 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9638 -1.1812 0.7928 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7955 1.6357 1.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 -2.4028 0.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 3.6752 -0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 -2.7404 0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6597 2.2066 -0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 -3.1475 -0.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3569 2.6135 0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 3.0475 -0.9055 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9455 -3.5813 0.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0214 0.4750 0.6102 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7326 -0.4681 0.9215 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9414 0.9570 0.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6483 -1.1904 0.1218 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6039 1.6901 0.2822 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3925 -0.3298 -0.0160 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7607 3.0742 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 -0.8105 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5638 -0.3647 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 0.7076 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 -1.8862 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 -0.1692 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 -1.6454 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 0.4862 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8042 -1.2416 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5002 1.1115 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 2.0790 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2446 -2.6130 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8543 1.3523 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1696 -1.0202 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6892 0.2764 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 -3.9241 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3749 3.3903 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4926 -0.4664 1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4563 0.9293 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 -1.4747 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1289 1.8135 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 -0.2028 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4095 3.7136 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 3.0020 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2007 -1.2072 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7020 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 -2.1718 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 1.3197 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6046 4.5521 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8314 -1.8500 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -4.9047 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 -3.4453 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 -4.0632 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4427 -0.3792 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8008 4.3697 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3590 3.5326 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9983 2.9101 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 43 1 0 0 0 0 4 15 1 0 0 0 0 4 44 1 0 0 0 0 5 16 1 0 0 0 0 5 45 1 0 0 0 0 6 19 1 0 0 0 0 6 47 1 0 0 0 0 7 25 1 0 0 0 0 7 30 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 23 1 0 0 0 0 9 34 1 0 0 0 0 10 31 1 0 0 0 0 10 35 1 0 0 0 0 11 29 2 0 0 0 0 12 30 2 0 0 0 0 13 33 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 26 46 1 0 0 0 0 27 30 1 0 0 0 0 27 32 2 0 0 0 0 28 31 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 48 1 0 0 0 0 34 49 1 0 0 0 0 34 50 1 0 0 0 0 34 51 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

6-hydroxy-7,14-dimethoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

4.2 InChl

InChI=1S/C22H20O13/c1-30-16-8(24)3-6-11-12-7(21(29)34-18(11)16)4-9(17(31-2)19(12)35-20(6)28)32-22-15(27)14(26)13(25)10(5-23)33-22/h3-4,10,13-15,22-27H,5H2,1-2H3/t10-,13-,14+,15-,22-/m1/s1

4.3 InChlKey

PNYQFRZBMVRYFC-CGWYSGAGSA-N

4.4 Canonical SMILES

COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)OC5C(C(C(C(O5)CO)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.445662 -4.63391 0 0
M  V30 2 O -0.0253836 -3.80637 0 0
M  V30 3 C -0.0195504 -2.85418 0 0
M  V30 4 C -0.842886 -2.37362 0 0
M  V30 5 C -0.835876 -1.41538 0 0
M  V30 6 C -0.00767861 -0.945489 0 0
M  V30 7 C 0.813509 -1.43383 0 0
M  V30 8 C 0.808647 -2.38429 0 0
M  V30 9 O 1.6242 -2.8627 0 0
M  V30 10 C 2.44785 -2.39539 0 0
M  V30 11 O 3.26575 -2.88167 0 0
M  V30 12 C 2.46504 -1.4445 0 0
M  V30 13 C 3.29324 -0.97461 0 0
M  V30 14 C 3.28792 -0.0168102 0 0
M  V30 15 C 2.47691 0.464186 0 0
M  V30 16 C 1.64872 -0.0057059 0 0
M  V30 17 C 1.63716 -0.966522 0 0
M  V30 18 O 0.823647 0.46731 0 0
M  V30 19 C 0 0 0 0
M  V30 20 O -0.817903 0.486279 0 0
M  V30 21 O 2.48598 1.40705 0 0
M  V30 22 C 1.86469 2.11633 0 0
M  V30 23 O 4.10595 0.452126 0 0
M  V30 24 C 5.035 0.291037 0 0
M  V30 25 C 5.63904 1.01507 0 0
M  V30 26 C 6.56809 0.853985 0 0
M  V30 27 C 6.8931 -0.0311413 0 0
M  V30 28 C 6.28907 -0.755178 0 0
M  V30 29 O 5.36002 -0.594089 0 0
M  V30 30 C 6.61409 -1.6403 0 0
M  V30 31 O 7.54314 -1.80139 0 0
M  V30 32 O 7.82215 -0.192231 0 0
M  V30 33 O 7.17212 1.57802 0 0
M  V30 34 O 5.31402 1.9002 0 0
M  V30 35 O -1.66684 -2.84273 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 35
M  V30 7 2 5 6
M  V30 8 1 6 19
M  V30 9 1 6 7
M  V30 10 1 7 17
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 10 12
M  V30 16 1 12 17
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 14 23
M  V30 21 1 15 16
M  V30 22 1 15 21
M  V30 23 2 16 17
M  V30 24 1 16 18
M  V30 25 1 18 19
M  V30 26 2 19 20
M  V30 27 1 21 22
M  V30 28 1 23 24
M  V30 29 1 24 29
M  V30 30 1 24 25
M  V30 31 1 25 26
M  V30 32 1 25 34
M  V30 33 1 26 27
M  V30 34 1 26 33
M  V30 35 1 27 28
M  V30 36 1 27 32
M  V30 37 1 28 29
M  V30 38 1 28 30
M  V30 39 1 30 31
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

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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