CAS号:55576-66-4-仙鹤草酚B - Agrimol B-科华智慧

1. 主信息

英文名:	Agrimol B
中文名:	仙鹤草酚B
CAS编号:	55576-66-4
化学分子式：	C₃₇H₄₆O₁₂
化学分子量：	682.8 g/mol
SMILES：	CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)C(C)CC)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O)O)C)OC
来源：	仙鹤草
结构类型：	-
其它名称或标识：	agrimol B

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≥98%	640	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 95 97 0 1 0 0 0 0 0999 V2000 -0.7878 -1.3725 1.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5222 -0.3251 -0.8083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0378 3.1856 1.2846 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6984 3.2936 -1.1484 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 3.1885 0.5546 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 -1.3527 -1.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5817 -0.6818 3.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2847 -4.8318 1.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 0.9748 0.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 -5.1909 -0.8251 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4122 2.7026 -1.8542 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 -3.3353 -3.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4029 0.9112 1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6574 -0.8620 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2914 1.4425 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2799 1.3546 2.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8785 -2.3193 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6097 -0.4480 1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6862 2.4246 -0.0920 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4982 0.0833 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2438 1.8565 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0836 1.2547 1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6096 -3.0849 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1885 2.4519 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5010 2.9337 -1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 2.1870 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 -2.5586 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 0.2297 2.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3732 -4.3174 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 2.0943 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 -3.2646 -1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9506 3.2979 1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 0.1370 1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 -5.0233 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 1.0693 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 -4.4969 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2824 2.0928 -2.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 3.0688 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 -2.7145 -2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 -0.9618 2.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 -6.3442 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 4.5615 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1255 -1.3566 -1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2276 5.3360 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 -0.5742 -3.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2825 6.7975 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 -0.2524 -3.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8964 1.6707 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 -4.9317 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 0.7574 3.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4291 2.3681 2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3942 -2.6959 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5418 -2.5152 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0061 1.4040 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5682 2.9177 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2442 3.9762 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6356 4.3330 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3968 2.9275 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0153 3.3018 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5385 1.0448 -2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9256 2.4559 -3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2499 2.1383 -2.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 -2.0997 2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9231 -1.1259 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 3.7228 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5134 -0.8037 3.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 -1.9350 1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0216 -1.0387 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5573 -6.1969 1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 -6.8890 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6617 -7.0013 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1975 4.9917 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 4.6470 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 -1.5673 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4852 -0.7465 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2163 4.8804 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 5.2723 -2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 0.3528 -2.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 -1.1502 -3.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 3.4013 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8407 -1.3274 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -1.2350 3.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 -4.6394 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5562 6.8962 0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 7.2846 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0286 7.3324 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 0.3319 -3.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7514 -1.1533 -4.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 0.3435 -4.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8138 1.4647 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0319 1.3288 1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 2.7501 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3150 -3.8875 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 -5.1665 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 -5.5710 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 63 1 0 0 0 0 2 20 1 0 0 0 0 2 64 1 0 0 0 0 3 21 1 0 0 0 0 3 65 1 0 0 0 0 4 24 2 0 0 0 0 5 26 1 0 0 0 0 5 80 1 0 0 0 0 6 27 1 0 0 0 0 6 81 1 0 0 0 0 7 28 1 0 0 0 0 7 82 1 0 0 0 0 8 29 1 0 0 0 0 8 83 1 0 0 0 0 9 35 1 0 0 0 0 9 48 1 0 0 0 0 10 36 1 0 0 0 0 10 49 1 0 0 0 0 11 38 2 0 0 0 0 12 39 2 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 15 24 1 0 0 0 0 16 22 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 23 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 32 1 0 0 0 0 19 54 1 0 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 27 2 0 0 0 0 23 29 1 0 0 0 0 25 37 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 33 2 0 0 0 0 29 34 2 0 0 0 0 30 35 2 0 0 0 0 30 38 1 0 0 0 0 31 36 2 0 0 0 0 31 39 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 35 1 0 0 0 0 33 40 1 0 0 0 0 34 36 1 0 0 0 0 34 41 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 42 44 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 43 45 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 44 46 1 0 0 0 0 44 76 1 0 0 0 0 44 77 1 0 0 0 0 45 47 1 0 0 0 0 45 78 1 0 0 0 0 45 79 1 0 0 0 0 46 84 1 0 0 0 0 46 85 1 0 0 0 0 46 86 1 0 0 0 0 47 87 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 48 90 1 0 0 0 0 48 91 1 0 0 0 0 48 92 1 0 0 0 0 49 93 1 0 0 0 0 49 94 1 0 0 0 0 49 95 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-1-[3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]-2-methylbutan-1-one

4.2 InChl

InChI=1S/C37H46O12/c1-9-12-23(38)25-32(44)19(29(41)17(5)36(25)48-7)14-21-31(43)22(35(47)27(34(21)46)28(40)16(4)11-3)15-20-30(42)18(6)37(49-8)26(33(20)45)24(39)13-10-2/h16,41-47H,9-15H2,1-8H3/t16-/m0/s1

4.3 InChlKey

BVLHMPZMQVWDGX-INIZCTEOSA-N

4.4 Canonical SMILES

CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)C(C)CC)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O)O)C)OC

4.5 lsomeric SMILES

CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)[C@@H](C)CC)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O)O)C)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 51 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -9.1668 -4.33019 0 0
M  V30 2 C -8.33345 -3.84906 0 0
M  V30 3 C -8.33345 -2.88679 0 0
M  V30 4 C -7.50011 -2.40566 0 0
M  V30 5 O -6.66676 -2.88679 0 0
M  V30 6 C -7.50011 -1.4434 0 0
M  V30 7 C -8.33345 -0.962264 0 0
M  V30 8 C -8.33345 1.32473e-14 0 0
M  V30 9 C -7.50011 0.481132 0 0
M  V30 10 C -6.66676 1.06833e-14 0 0
M  V30 11 C -6.66676 -0.962264 0 0
M  V30 12 O -5.83342 -1.4434 0 0
M  V30 13 C -5.00007 0.962264 0 0
M  V30 14 C -4.16673 0.481132 0 0
M  V30 15 C -3.33338 0.962264 0 0
M  V30 16 C -2.50004 0.481132 0 0
M  V30 17 C -2.50004 -0.481132 0 0
M  V30 18 C -3.33338 -0.962264 0 0
M  V30 19 C -4.16673 -0.481132 0 0
M  V30 20 O -5.00007 -0.962264 0 0
M  V30 21 C -3.33338 -1.92453 0 0
M  V30 22 O -4.16673 -2.40566 0 0
M  V30 23 C -2.50004 -2.40566 0 0
M  V30 24 C -2.50004 -3.36792 0 0
M  V30 25 C -1.66669 -1.92453 0 0
M  V30 26 C -0.833345 -2.40566 0 0
M  V30 27 O -1.66669 -0.962264 0 0
M  V30 28 C -0.833345 1.4434 0 0
M  V30 29 C -1.01491e-15 0.962264 0 0
M  V30 30 C 0.833345 1.4434 0 0
M  V30 31 C 1.66669 0.962264 0 0
M  V30 32 C 1.66669 -2.24349e-15 0 0
M  V30 33 C 0.833345 -0.481132 0 0
M  V30 34 C 0 0 0 0
M  V30 35 O -0.833345 -0.481132 0 0
M  V30 36 C 0.833345 -1.4434 0 0
M  V30 37 O 2.50004 -0.481132 0 0
M  V30 38 C 3.33338 -2.56399e-15 0 0
M  V30 39 C 2.50004 1.4434 0 0
M  V30 40 O 3.33338 0.962264 0 0
M  V30 41 C 2.50004 2.40566 0 0
M  V30 42 C 3.33338 2.88679 0 0
M  V30 43 C 4.16673 2.40566 0 0
M  V30 44 O 0.833345 2.40566 0 0
M  V30 45 O -3.33338 1.92453 0 0
M  V30 46 O -7.50011 1.4434 0 0
M  V30 47 C -9.1668 0.481132 0 0
M  V30 48 O -9.1668 -1.4434 0 0
M  V30 49 C -9.1668 -2.40566 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 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 11
M  V30 7 2 6 7
M  V30 8 1 7 8
M  V30 9 1 7 48
M  V30 10 2 8 9
M  V30 11 1 8 47
M  V30 12 1 9 10
M  V30 13 1 9 46
M  V30 14 2 10 11
M  V30 15 1 10 13
M  V30 16 1 11 12
M  V30 17 1 13 14
M  V30 18 1 14 19
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 1 15 45
M  V30 22 2 16 17
M  V30 23 1 16 28
M  V30 24 1 17 18
M  V30 25 1 17 27
M  V30 26 2 18 19
M  V30 27 1 18 21
M  V30 28 1 19 20
M  V30 29 2 21 22
M  V30 30 1 21 23
M  V30 31 1 23 24
M  V30 32 1 23 25
M  V30 33 1 25 26
M  V30 34 1 28 29
M  V30 35 1 29 34
M  V30 36 2 29 30
M  V30 37 1 30 31
M  V30 38 1 30 44
M  V30 39 2 31 32
M  V30 40 1 31 39
M  V30 41 1 32 33
M  V30 42 1 32 37
M  V30 43 2 33 34
M  V30 44 1 33 36
M  V30 45 1 34 35
M  V30 46 1 37 38
M  V30 47 2 39 40
M  V30 48 1 39 41
M  V30 49 1 41 42
M  V30 50 1 42 43
M  V30 51 1 48 49
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