CAS号:25694-72-8-忍冬苷 - Scolymoside-科华智慧

1. 主信息

英文名:	Scolymoside
中文名:	忍冬苷
CAS编号:	25694-72-8
化学分子式：	C₂₇H₃₀O₁₅
化学分子量：	594.5 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O
来源：	井栏边草
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	lonicerin luteolin 7-neohesperidoside luteolin-7-O-rhamnoside luteoline-7-rhamnoglucoside veronicastroside

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%	1200	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 72 76 0 1 0 0 0 0 0999 V2000 3.5698 -0.4685 0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5779 2.5892 0.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9031 -0.9699 -1.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2431 1.5455 2.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 0.7254 -0.9043 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5909 3.4581 3.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7404 -2.2397 0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1440 -4.4882 0.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6761 -4.4359 -1.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 4.6026 1.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0604 -0.2079 -0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5924 2.5409 -3.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1162 1.9714 -3.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6765 -1.7977 3.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0395 -2.8012 2.6602 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 0.9425 0.6483 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8159 1.5543 1.9718 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3461 3.0031 2.1044 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8672 -0.8097 0.2035 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3555 -2.0781 0.9007 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8689 1.1967 0.4048 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8514 3.1196 1.7970 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5684 -3.3004 0.4250 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5659 -3.3897 -1.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1086 -2.0555 -1.7072 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3840 4.5716 1.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2291 -2.0469 -3.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2573 0.8730 -1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7704 0.2624 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 1.6351 -2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0935 0.4161 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 1.7901 -2.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 1.1774 -2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7885 1.3212 -2.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 -0.0675 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7911 0.6326 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3410 -0.7836 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0610 -0.9585 1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5296 -1.2896 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9639 -1.6351 2.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4324 -1.9662 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1496 -2.1389 1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9207 1.3852 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 0.9457 2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 3.6387 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 -0.0233 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2759 -1.9894 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2798 0.6388 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 2.5653 2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 -3.2482 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5669 -3.6649 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 -1.8686 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 5.1660 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 5.0380 2.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9526 -1.0637 -3.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 -2.7971 -3.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2634 -2.2309 -3.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5023 1.9476 2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 2.9036 4.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8494 -2.1671 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6316 -5.2409 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 -4.5983 -2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 4.1787 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5519 -0.3479 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 2.1085 -2.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8282 0.7512 -2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5418 2.5788 -4.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 -0.5665 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7763 -1.1952 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3503 -2.3580 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4087 -2.2865 4.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7997 -3.0767 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 17 1 0 0 0 0 4 58 1 0 0 0 0 5 21 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 59 1 0 0 0 0 7 20 1 0 0 0 0 7 60 1 0 0 0 0 8 23 1 0 0 0 0 8 61 1 0 0 0 0 9 24 1 0 0 0 0 9 62 1 0 0 0 0 10 26 1 0 0 0 0 10 63 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 67 1 0 0 0 0 13 34 2 0 0 0 0 14 40 1 0 0 0 0 14 71 1 0 0 0 0 15 42 1 0 0 0 0 15 72 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 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 64 1 0 0 0 0 30 32 1 0 0 0 0 30 65 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 66 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 68 1 0 0 0 0 39 41 2 0 0 0 0 39 69 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 70 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one

4.2 InChl

InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

4.3 InChlKey

SHPPXMGVUDNKLV-KMFFXDMSSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)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 -3.4641 -9.10383e-15 0 0
M  V30 2 C -4.33013 -0.5 0 0
M  V30 3 C -4.33013 -1.5 0 0
M  V30 4 C -5.19615 -2 0 0
M  V30 5 C -6.06218 -1.5 0 0
M  V30 6 C -6.06218 -0.5 0 0
M  V30 7 O -5.19615 -8.88178e-15 0 0
M  V30 8 O -6.9282 -9.76996e-15 0 0
M  V30 9 C -6.9282 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 O -6.06218 2.5 0 0
M  V30 14 C -6.06218 1.5 0 0
M  V30 15 O -5.19615 1 0 0
M  V30 16 C -4.33013 1.5 0 0
M  V30 17 C -4.33013 2.5 0 0
M  V30 18 C -3.4641 3 0 0
M  V30 19 C -2.59808 2.5 0 0
M  V30 20 C -2.59808 1.5 0 0
M  V30 21 C -3.4641 1 0 0
M  V30 22 O -1.73205 1 0 0
M  V30 23 C -0.866025 1.5 0 0
M  V30 24 C -0.866025 2.5 0 0
M  V30 25 C -1.73205 3 0 0
M  V30 26 O -1.73205 4 0 0
M  V30 27 C -1.83187e-15 1 0 0
M  V30 28 C 0.866025 1.5 0 0
M  V30 29 C 1.73205 1 0 0
M  V30 30 C 1.73205 2.88658e-15 0 0
M  V30 31 C 0.866025 -0.5 0 0
M  V30 32 C 0 -0 0 0
M  V30 33 O 2.59808 -0.5 0 0
M  V30 34 O 2.59808 1.5 0 0
M  V30 35 O -3.4641 4 0 0
M  V30 36 C -6.9282 4 0 0
M  V30 37 O -7.79423 4.5 0 0
M  V30 38 O -8.66025 3 0 0
M  V30 39 O -8.66025 1 0 0
M  V30 40 O -6.9282 -2 0 0
M  V30 41 O -5.19615 -3 0 0
M  V30 42 O -3.4641 -2 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 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 39
M  V30 17 1 11 12
M  V30 18 1 11 38
M  V30 19 1 12 13
M  V30 20 1 12 36
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 21
M  V30 25 2 16 17
M  V30 26 1 17 18
M  V30 27 2 18 19
M  V30 28 1 18 35
M  V30 29 1 19 25
M  V30 30 1 19 20
M  V30 31 2 20 21
M  V30 32 1 20 22
M  V30 33 1 22 23
M  V30 34 2 23 24
M  V30 35 1 23 27
M  V30 36 1 24 25
M  V30 37 2 25 26
M  V30 38 1 27 32
M  V30 39 2 27 28
M  V30 40 1 28 29
M  V30 41 2 29 30
M  V30 42 1 29 34
M  V30 43 1 30 31
M  V30 44 1 30 33
M  V30 45 2 31 32
M  V30 46 1 36 37
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
金银花	Honeysuckle Flower	Flos Lonicerae
马鞭草	European Verbe Herb	Herba Verbae
密蒙花	flower of Pale Butterflybush	Flos Buddlejae
天山雪莲	Saussureae Involucratae Herba	-
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