CAS号:23094-69-1-柯里拉京 - Corilagin-科华智慧

1. 主信息

英文名:	Corilagin
中文名:	柯里拉京
CAS编号:	23094-69-1
化学分子式：	C₂₇H₂₂O₁₈
化学分子量：	634.5 g/mol
SMILES：	C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O
来源：	狼毒大戟三白草余甘子龙眼牻牛儿苗
结构类型：	鞣质
其它名称或标识：	1-O-galloyl-3,6-(R)-hexahydroxydiphenol-beta-D-glucose corilagin

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%	400	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 67 71 0 1 0 0 0 0 0999 V2000 -1.6396 -3.7768 0.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 -1.4034 -1.5378 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8309 -4.9225 -0.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 -4.6179 -2.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 -1.8356 -0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 -1.5940 1.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 -1.2749 -1.8966 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 -2.5267 1.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 0.6035 1.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 3.5804 0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6881 1.8098 -1.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 3.2541 -2.9133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 4.7634 -1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6347 0.7349 0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9615 -0.8333 2.6927 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 3.0493 -0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7358 1.7551 1.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9695 3.7414 0.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 -2.8383 -1.6929 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6573 -3.5255 -0.4256 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3069 -3.3905 0.7647 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3069 -3.2659 -1.9878 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2111 -3.1718 -0.7527 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2888 -2.0344 1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 -0.7751 -1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 0.6734 -1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 1.4209 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5152 -1.6557 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 -0.2558 1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 0.8240 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6487 0.0216 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 1.2942 -2.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6903 2.8056 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9004 -0.2267 0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 1.0542 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6521 -0.5335 2.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 2.6653 -2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 3.4208 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3230 0.5016 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 -0.2909 1.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1462 0.0889 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0007 0.7419 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3624 2.0844 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5081 1.4314 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 2.4291 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 -3.1181 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 -3.1427 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 -4.1307 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 -2.6372 -2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1102 -3.7638 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 -1.2837 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 -2.1274 2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 -5.0078 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 -4.6641 -3.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 0.7098 -2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 -1.1470 3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8412 -0.6896 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 0.4884 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 3.0352 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5696 1.5353 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 2.5748 -3.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 5.0092 -1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7119 1.5663 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5444 -1.3510 3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 2.6364 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2152 0.9377 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 4.2864 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 20 1 0 0 0 0 3 53 1 0 0 0 0 4 22 1 0 0 0 0 4 54 1 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 6 24 1 0 0 0 0 6 29 1 0 0 0 0 7 25 2 0 0 0 0 8 28 2 0 0 0 0 9 29 2 0 0 0 0 10 33 1 0 0 0 0 10 59 1 0 0 0 0 11 35 1 0 0 0 0 11 60 1 0 0 0 0 12 37 1 0 0 0 0 12 61 1 0 0 0 0 13 38 1 0 0 0 0 13 62 1 0 0 0 0 14 39 1 0 0 0 0 14 63 1 0 0 0 0 15 40 1 0 0 0 0 15 64 1 0 0 0 0 16 43 1 0 0 0 0 16 65 1 0 0 0 0 17 44 1 0 0 0 0 17 66 1 0 0 0 0 18 45 1 0 0 0 0 18 67 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 24 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 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 32 2 0 0 0 0 27 30 1 0 0 0 0 27 33 2 0 0 0 0 28 34 1 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 30 35 2 0 0 0 0 31 36 2 0 0 0 0 32 37 1 0 0 0 0 32 55 1 0 0 0 0 33 38 1 0 0 0 0 34 41 2 0 0 0 0 34 42 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 56 1 0 0 0 0 37 38 2 0 0 0 0 39 40 2 0 0 0 0 41 44 1 0 0 0 0 41 57 1 0 0 0 0 42 43 2 0 0 0 0 42 58 1 0 0 0 0 43 45 1 0 0 0 0 44 45 2 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate

4.2 InChl

InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1

4.3 InChlKey

TUSDEZXZIZRFGC-XIGLUPEJSA-N

4.4 Canonical SMILES

C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)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 45 49 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.487961 -0.366679 0 0
M  V30 2 C -0.749624 -0.918123 0 0
M  V30 3 C 0.0960248 -1.40636 0 0
M  V30 4 C 0.0960248 -2.38283 0 0
M  V30 5 C -0.749624 -2.87107 0 0
M  V30 6 C -1.59527 -2.38283 0 0
M  V30 7 O -1.59527 -1.40636 0 0
M  V30 8 O -2.44092 -2.87107 0 0
M  V30 9 C -3.28657 -2.38283 0 0
M  V30 10 O -3.28657 -1.40636 0 0
M  V30 11 C -4.13222 -2.87107 0 0
M  V30 12 C -4.13222 -3.84754 0 0
M  V30 13 C -4.97787 -4.33577 0 0
M  V30 14 C -5.82352 -3.84754 0 0
M  V30 15 C -5.82352 -2.87107 0 0
M  V30 16 C -4.97787 -2.38283 0 0
M  V30 17 O -6.66917 -2.38283 0 0
M  V30 18 O -6.66917 -4.33577 0 0
M  V30 19 O -4.97787 -5.31224 0 0
M  V30 20 O -0.749624 -3.84754 0 0
M  V30 21 O 0.704422 -2.43195 0 0
M  V30 22 C 1.26595 -2.1927 0 0
M  V30 23 O 1.85256 -2.97333 0 0
M  V30 24 C 1.65198 -1.7199 0 0
M  V30 25 C 2.10886 -2.12465 0 0
M  V30 26 C 2.68782 -1.93137 0 0
M  V30 27 C 2.80991 -1.33332 0 0
M  V30 28 C 2.35304 -0.928571 0 0
M  V30 29 C 1.77408 -1.12186 0 0
M  V30 30 C 1.60426 -0.53558 0 0
M  V30 31 C 2.1969 -0.389507 0 0
M  V30 32 C 2.36671 0.19677 0 0
M  V30 33 C 1.94389 0.636974 0 0
M  V30 34 C 1.35125 0.490902 0 0
M  V30 35 C 1.18144 -0.0953754 0 0
M  V30 36 C 0.602472 0.0979112 0 0
M  V30 37 O 0.681045 1.07122 0 0
M  V30 38 O 0 -0 0 0
M  V30 39 O 2.21556 1.57489 0 0
M  V30 40 O 3.31481 0.430455 0 0
M  V30 41 O 3.54975 -1.79797 0 0
M  V30 42 O 2.54836 0.028167 0 0
M  V30 43 O 3.73613 -1.02411 0 0
M  V30 44 O 3.41872 -2.57889 0 0
M  V30 45 O 0.941674 -0.918123 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 38
M  V30 2 1 1 2
M  V30 3 1 2 7
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 3 45
M  V30 7 1 4 5
M  V30 8 1 4 21
M  V30 9 1 5 6
M  V30 10 1 5 20
M  V30 11 1 6 7
M  V30 12 1 6 8
M  V30 13 1 8 9
M  V30 14 2 9 10
M  V30 15 1 9 11
M  V30 16 1 11 16
M  V30 17 2 11 12
M  V30 18 1 12 13
M  V30 19 2 13 14
M  V30 20 1 13 19
M  V30 21 1 14 15
M  V30 22 1 14 18
M  V30 23 2 15 16
M  V30 24 1 15 17
M  V30 25 1 21 22
M  V30 26 2 22 23
M  V30 27 1 22 24
M  V30 28 1 24 29
M  V30 29 2 24 25
M  V30 30 1 25 26
M  V30 31 2 26 27
M  V30 32 1 26 44
M  V30 33 1 27 28
M  V30 34 1 27 43
M  V30 35 2 28 29
M  V30 36 1 28 42
M  V30 37 1 29 30
M  V30 38 1 30 35
M  V30 39 2 30 31
M  V30 40 1 31 32
M  V30 41 1 31 41
M  V30 42 2 32 33
M  V30 43 1 32 40
M  V30 44 1 33 34
M  V30 45 1 33 39
M  V30 46 2 34 35
M  V30 47 1 35 36
M  V30 48 2 36 37
M  V30 49 1 36 38
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