CAS号:520-27-4-地奥司明 - Diosmin-科华智慧

1. 主信息

英文名:	Diosmin
中文名:	地奥司明
CAS编号:	520-27-4
化学分子式：	C₂₈H₃₂O₁₅
化学分子量：	608.5 g/mol
SMILES：	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
来源：	半边莲宽叶羌活酸橙柑橘蓬子菜
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	Barosmin Buchu Resin Daflon Diosmin Resin, Buchu

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≥95%	80	点击购买	2-8℃	现货	-
科华智慧	5g	≥95%(HPLC)	48	点击购买	2-8℃	现货	-
科华智慧	25g	≥95%(HPLC)	124	点击购买	2-8℃	现货	-
科华智慧	100g	≥95%(HPLC)	329	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 75 79 0 1 0 0 0 0 0999 V2000 3.2702 -0.2044 0.7441 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 -4.5733 0.5158 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 -2.2573 0.5705 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4262 -2.7511 -0.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2511 -0.5841 -0.1914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 2.1119 0.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8955 2.0141 -0.4953 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5345 -3.9102 1.8553 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 -2.8513 -0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -4.2753 -2.4244 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2325 1.9248 0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 6.0208 -0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3683 5.8230 -0.9137 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9148 -0.8560 0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7804 -1.2319 1.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 -1.3829 0.0052 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1073 -1.6220 0.0435 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8634 -0.3987 -0.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3727 0.8822 0.1997 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8223 -2.9627 1.0581 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6631 -3.3100 1.1385 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3191 -3.0194 -0.3875 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9548 -4.3538 -1.0394 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8467 0.9714 0.1804 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5440 -4.6350 -0.8637 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8247 -2.5431 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 -6.0228 -1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 2.7337 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 2.0296 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.0731 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0802 2.6683 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 4.7142 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.0060 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 4.6540 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4243 2.5350 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 3.8122 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5998 1.6439 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6428 0.6121 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 1.8290 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7533 -0.2293 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7845 0.9873 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8241 -0.0417 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8894 -2.0303 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 -1.2563 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4365 -1.8475 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7782 -0.3129 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7527 0.9327 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -1.9702 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 -3.4197 2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 -2.1908 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 -5.1548 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 1.0960 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -3.9056 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 -2.6620 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 -3.4684 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 -6.1298 -2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3675 -6.8006 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -6.2158 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 -2.5636 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5284 -1.4105 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 2.8104 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 -4.8032 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 -2.9065 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 -5.1686 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 0.9922 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 4.6160 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 4.2904 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3468 6.3585 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8216 0.4521 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6726 2.6048 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6137 1.1365 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6356 -1.6905 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8073 -2.5946 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8526 -1.7618 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0325 -2.6613 -0.3885 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 59 1 0 0 0 0 5 18 1 0 0 0 0 5 60 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 19 1 0 0 0 0 7 61 1 0 0 0 0 8 20 1 0 0 0 0 8 62 1 0 0 0 0 9 22 1 0 0 0 0 9 63 1 0 0 0 0 10 23 1 0 0 0 0 10 64 1 0 0 0 0 11 31 1 0 0 0 0 11 35 1 0 0 0 0 12 32 1 0 0 0 0 12 68 1 0 0 0 0 13 34 2 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 40 1 0 0 0 0 15 72 1 0 0 0 0 16 17 1 0 0 0 0 16 26 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 19 1 0 0 0 0 18 46 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 65 1 0 0 0 0 30 32 1 0 0 0 0 30 66 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 67 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 71 1 0 0 0 0 43 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-2-(3-hydroxy-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]oxychromen-4-one

4.2 InChl

InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

4.3 InChlKey

GZSOSUNBTXMUFQ-YFAPSIMESA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)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(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)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 43 47 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 3.06977e-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 2.54241e-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 2.59808 -1.5 0 0
M  V30 22 C 3.4641 -1 0 0
M  V30 23 O 1.73205 -1 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 C 0.866025 -2.5 0 0
M  V30 26 C 1.73205 -3 0 0
M  V30 27 O 1.73205 -4 0 0
M  V30 28 C 3.79547e-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 -6.16174e-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 -2.59808 -1.5 0 0
M  V30 37 O 3.4641 -4 0 0
M  V30 38 O 5.19615 -3 0 0
M  V30 39 O 6.9282 -4 0 0
M  V30 40 O 8.66025 -3 0 0
M  V30 41 O 11.2583 -2.5 0 0
M  V30 42 O 12.9904 -1.5 0 0
M  V30 43 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 43
M  V30 6 1 4 5
M  V30 7 1 4 42
M  V30 8 1 5 6
M  V30 9 1 5 41
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 40
M  V30 18 1 12 13
M  V30 19 1 12 39
M  V30 20 1 13 14
M  V30 21 1 13 38
M  V30 22 1 14 15
M  V30 23 1 14 16
M  V30 24 1 16 17
M  V30 25 1 17 22
M  V30 26 2 17 18
M  V30 27 1 18 19
M  V30 28 2 19 20
M  V30 29 1 19 37
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 2 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 36
M  V30 44 1 31 32
M  V30 45 1 31 34
M  V30 46 2 32 33
M  V30 47 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
八仙草	Catchweed Bedstraw	Galium aparine
白刺花	Vetchleaf Sophora	Sophora viciifolia
半边莲	Chinese Lobelia Herb	Herba Lobeliae Chinensis
薄荷	Mentha, Peppermint	herba Menthae
灯心草	pith of Common Rush	Medulla Junci
地榆	Root of Garden Burnet	Radix Sanguisorbae
飞龙掌血	AsiaticTodda lia	Toddalia asiatica
佛手	Finger Citron	Fructus Citri sarcodactylis
高加索蓝盆花	Caucasian Scabious	Scabiosa caucasica
海金沙	spore of Japanese climbing Fern	Spora Lygodii

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7. 相关靶点

基因靶点	靶点位置	参考文献
IL17A	6p12.2	26361726
IL1B	2q14.1	26361726
IL2	4q27	26361726
IL6	7p15.3	26361726
NFKB1	4q24	26361726
TNF	6p21.33	26361726

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8. 相关疾病

疾病名称	疾病类型	参考文献
Acute Lung Injury	disease	26361726
Inflammation	phenotype	26361726

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