CAS号:22149-35-5-山奈酚-3-0-龙胆二糖苷 - Kaempferol 3-gentiobioside-科华智慧

1. 主信息

英文名:	Kaempferol 3-gentiobioside
中文名:	山奈酚-3-0-龙胆二糖苷
CAS编号:	22149-35-5
化学分子式：	C₂₇H₃₀O₁₆
化学分子量：	610.5 g/mol
SMILES：	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O
来源：	蒙古韭蒺藜龙脷叶
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	kaempferol 3-gentiobioside

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	5mg	HPLC≥95%	512	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 73 77 0 1 0 0 0 0 0999 V2000 0.4501 1.5773 -0.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 1.5975 0.7204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 1.0057 0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 4.9855 -0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 5.3810 -1.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 0.6401 -1.4384 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8456 -1.6829 -0.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7409 3.1623 -1.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1775 -2.3062 1.5357 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2691 -0.3515 1.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0148 3.6561 0.6135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 -2.4770 0.5239 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 -0.7268 -2.5653 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 -2.7928 -2.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4209 -6.3058 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1340 0.9875 2.7726 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2795 2.6001 -0.2517 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0742 3.9700 -0.8355 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5825 4.2122 -0.7757 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5616 -0.7454 0.6499 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3568 3.0233 -1.3453 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0347 -1.1494 0.7099 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3902 0.6429 0.0335 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8909 -0.0329 1.3080 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5915 1.3049 0.6273 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8595 1.7028 -0.7575 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7643 2.2864 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3475 2.4549 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 -0.5923 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7372 -1.2243 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 -1.2533 -1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 -2.5767 -1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -3.1214 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 -0.6453 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4736 -3.2803 -1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9818 -4.3759 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 0.1611 1.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1864 -0.9026 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8126 -4.5346 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0864 -5.0816 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 0.7097 2.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2768 -0.3542 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0704 0.4520 2.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 2.5541 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2597 4.0427 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9024 4.4316 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1161 -0.7816 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 3.0111 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4065 -1.4304 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 0.6275 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7024 0.0324 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8714 1.2786 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1006 1.6659 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3636 3.0417 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0366 2.2748 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0645 2.5710 2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4305 2.3148 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 4.9789 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 5.2089 -2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 -1.6672 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2005 2.3783 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6071 -3.0003 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4486 -0.4003 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0502 3.7673 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5504 -4.7982 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 0.3631 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3631 -1.5291 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -5.0884 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 1.3345 3.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2847 -0.5584 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 -1.9095 -2.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 -6.5289 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8076 1.5168 3.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 26 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 58 1 0 0 0 0 5 19 1 0 0 0 0 5 59 1 0 0 0 0 6 26 1 0 0 0 0 6 29 1 0 0 0 0 7 20 1 0 0 0 0 7 60 1 0 0 0 0 8 21 1 0 0 0 0 8 61 1 0 0 0 0 9 22 1 0 0 0 0 9 62 1 0 0 0 0 10 24 1 0 0 0 0 10 63 1 0 0 0 0 11 28 1 0 0 0 0 11 64 1 0 0 0 0 12 30 1 0 0 0 0 12 33 1 0 0 0 0 13 31 2 0 0 0 0 14 35 1 0 0 0 0 14 71 1 0 0 0 0 15 40 1 0 0 0 0 15 72 1 0 0 0 0 16 43 1 0 0 0 0 16 73 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 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 28 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 35 2 0 0 0 0 33 36 2 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 65 1 0 0 0 0 37 41 1 0 0 0 0 37 66 1 0 0 0 0 38 42 2 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 41 43 2 0 0 0 0 41 69 1 0 0 0 0 42 43 1 0 0 0 0 42 70 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-8-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-12(31)5-11(30)6-13(16)40-24(25)9-1-3-10(29)4-2-9/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

4.3 InChlKey

BITPRCODIALMOV-DEFKTLOSSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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 -6.9282 -1 0 0
M  V30 2 C -7.79423 -1.5 0 0
M  V30 3 C -8.66025 -1 0 0
M  V30 4 C -8.66025 -6.66134e-15 0 0
M  V30 5 C -7.79423 0.5 0 0
M  V30 6 C -6.9282 -5.77316e-15 0 0
M  V30 7 C -6.06218 0.5 0 0
M  V30 8 C -5.19615 -3.9968e-15 0 0
M  V30 9 C -4.33013 0.5 0 0
M  V30 10 O -3.4641 -2.44249e-15 0 0
M  V30 11 C -4.33013 1.5 0 0
M  V30 12 C -3.4641 2 0 0
M  V30 13 C -3.4641 3 0 0
M  V30 14 C -4.33013 3.5 0 0
M  V30 15 C -5.19615 3 0 0
M  V30 16 C -5.19615 2 0 0
M  V30 17 O -6.06218 1.5 0 0
M  V30 18 O -4.33013 4.5 0 0
M  V30 19 O -2.59808 1.5 0 0
M  V30 20 O -5.19615 -1 0 0
M  V30 21 C -4.33013 -1.5 0 0
M  V30 22 C -4.33013 -2.5 0 0
M  V30 23 C -3.4641 -3 0 0
M  V30 24 C -2.59808 -2.5 0 0
M  V30 25 C -2.59808 -1.5 0 0
M  V30 26 O -3.4641 -1 0 0
M  V30 27 C -1.73205 -1 0 0
M  V30 28 O -0.866025 -1.5 0 0
M  V30 29 C -1.9984e-15 -1 0 0
M  V30 30 C 0.866025 -1.5 0 0
M  V30 31 C 1.73205 -1 0 0
M  V30 32 C 1.73205 -2.22045e-16 0 0
M  V30 33 C 0.866025 0.5 0 0
M  V30 34 O -0 -0 0 0
M  V30 35 C 0.866025 1.5 0 0
M  V30 36 O 7.77156e-16 2 0 0
M  V30 37 O 2.59808 0.5 0 0
M  V30 38 O 2.59808 -1.5 0 0
M  V30 39 O 0.866025 -2.5 0 0
M  V30 40 O -1.73205 -3 0 0
M  V30 41 O -3.4641 -4 0 0
M  V30 42 O -5.19615 -3 0 0
M  V30 43 O -9.52628 -1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 43
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 17
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 8 20
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 16
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 1 12 19
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 1 14 18
M  V30 22 2 15 16
M  V30 23 1 16 17
M  V30 24 1 20 21
M  V30 25 1 21 26
M  V30 26 1 21 22
M  V30 27 1 22 23
M  V30 28 1 22 42
M  V30 29 1 23 24
M  V30 30 1 23 41
M  V30 31 1 24 25
M  V30 32 1 24 40
M  V30 33 1 25 26
M  V30 34 1 25 27
M  V30 35 1 27 28
M  V30 36 1 28 29
M  V30 37 1 29 34
M  V30 38 1 29 30
M  V30 39 1 30 31
M  V30 40 1 30 39
M  V30 41 1 31 32
M  V30 42 1 31 38
M  V30 43 1 32 33
M  V30 44 1 32 37
M  V30 45 1 33 34
M  V30 46 1 33 35
M  V30 47 1 35 36
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
细辛	all-grass Manchurian wildginger	Herba Asari

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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