CAS号:14259-47-3-香蜂草苷 - Didymin-科华智慧

1. 主信息

英文名:	Didymin
中文名:	香蜂草苷
CAS编号:	14259-47-3
化学分子式：	C₂₈H₃₄O₁₄
化学分子量：	594.6 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)OC)O)O)O)O)O)O)O
来源：	薄荷风轮菜白莎蒿麻叶风轮菜留兰香
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	didymin

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%	300	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	3120	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 76 80 0 1 0 0 0 0 0999 V2000 3.2480 -0.3473 0.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4446 -2.4244 0.4863 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6025 -4.6168 0.1467 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 -2.8427 -0.8154 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 1.9687 0.9398 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2432 -0.6568 -0.1953 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8524 1.9249 -0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3493 -4.0227 2.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8816 -2.3967 0.5117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 -3.4953 -2.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2775 1.7384 0.1921 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 5.8731 -0.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 5.6462 -1.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9265 -0.9797 0.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5985 -1.5114 -0.0459 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1126 -1.7289 0.0047 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8558 -0.4881 -0.4907 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3395 0.7768 0.1952 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7137 -2.9997 1.4027 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6831 -3.4955 1.0332 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5370 -2.7017 0.1485 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5319 -3.8961 -0.8063 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8127 0.8439 0.1616 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8383 -2.6906 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 -4.3491 -1.0766 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0392 -5.6284 -1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2440 2.5861 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 1.8698 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1393 2.5027 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 3.9310 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1174 3.8443 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 2.5198 0.3383 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5742 3.5783 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 4.5638 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 4.4767 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6638 1.5843 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4885 1.4640 1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9355 0.8430 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5848 0.6023 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 -0.0189 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8564 -0.1393 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1461 -1.7078 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 -1.3767 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4312 -1.9652 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7846 -0.3994 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7029 0.8290 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 -2.1002 2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1685 -3.8601 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1383 -1.8167 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1278 -4.7135 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 0.9750 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 -2.8164 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 -3.6126 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 -3.5756 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 -6.4533 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 -5.4936 -2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 -5.9376 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1644 -2.6492 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3413 -0.7212 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5374 1.8998 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 -4.1431 2.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8555 -1.6359 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 -2.7866 -2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 0.8276 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 4.4833 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 3.0099 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 4.1850 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 3.1451 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 2.0348 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2972 0.9132 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2723 6.2248 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2236 0.5125 2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1824 -0.5678 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3605 -1.0386 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3169 -2.3907 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0374 -2.3253 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 58 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 17 1 0 0 0 0 6 59 1 0 0 0 0 7 18 1 0 0 0 0 7 60 1 0 0 0 0 8 19 1 0 0 0 0 8 61 1 0 0 0 0 9 21 1 0 0 0 0 9 62 1 0 0 0 0 10 22 1 0 0 0 0 10 63 1 0 0 0 0 11 29 1 0 0 0 0 11 32 1 0 0 0 0 12 34 1 0 0 0 0 12 71 1 0 0 0 0 13 35 2 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 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 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 28 29 2 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 30 34 1 0 0 0 0 30 65 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 32 66 1 0 0 0 0 33 35 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 69 1 0 0 0 0 38 40 2 0 0 0 0 38 70 1 0 0 0 0 39 41 2 0 0 0 0 39 72 1 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-5-hydroxy-2-(4-methoxyphenyl)-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/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

4.3 InChlKey

RMCRQBAILCLJGU-HIBKWJPLSA-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)OC)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)OC)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 -1.65423e-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 -1.44329e-14 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 -1.92296e-16 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 4.77396e-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 C 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 31 32
M  V30 44 1 31 34
M  V30 45 2 32 33
M  V30 46 1 34 35
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
断血流	Clinopodium Herb	Herba Clinopodii
化橘红	Pummelo Peel	Exocarpium Citri grandis
橘红	Citri Exocarpium Rubrum	-
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