CAS号:72063-39-9-斯皮诺素 - Spinosin-科华智慧

1. 主信息

英文名:	Spinosin
中文名:	斯皮诺素
CAS编号:	72063-39-9
化学分子式：	C₂₈H₃₂O₁₅
化学分子量：	608.5 g/mol
SMILES：	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O
来源：	酸枣枳椇
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	spinosin

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%	432	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 2.8822 0.4783 -0.9113 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -2.9278 0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6681 2.1939 0.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 0.0734 0.9789 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9468 -2.6799 0.9899 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9491 2.3191 -1.5008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 5.0710 -1.7619 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 5.7735 0.5298 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9153 -5.6032 0.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 -1.9143 -2.9032 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 2.7142 2.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6844 -1.0615 1.7905 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3985 -0.6952 -0.7819 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 -0.3943 2.8595 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5784 0.6274 -0.5755 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 -0.5840 0.0382 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4408 -0.9564 0.2359 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1647 -1.7820 -0.4897 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5839 -2.2638 1.0150 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7102 -3.3597 0.4017 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9705 1.7523 -0.2740 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6031 2.7308 -1.2635 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5981 4.1576 -0.7148 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2196 4.5380 -0.1744 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6892 3.4566 0.7700 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6784 -1.4874 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 -4.6427 1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2663 3.7572 1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -1.1342 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 -1.5710 -1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3772 -0.8656 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -1.3016 -1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 -0.9487 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 -0.4895 1.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -0.2293 1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1108 -0.3487 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 -3.3027 -3.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5443 -0.0922 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2361 0.8324 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2152 -0.7737 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5905 1.0740 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5695 -0.5321 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2571 0.3917 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 -0.2402 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 -1.0169 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 -2.0296 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 -2.0847 2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0418 -3.6010 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 1.7126 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 2.6995 -2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3696 4.2731 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5238 4.6831 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 3.3711 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 -4.4694 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 -5.0558 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0229 -0.1957 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 3.7981 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 4.7008 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.3523 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 1.4071 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 5.9485 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 6.4662 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8934 -1.3660 -2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 -6.4084 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0972 1.8806 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 -0.7831 2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1312 0.0299 2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 -3.8825 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 -3.4252 -4.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 -3.6764 -3.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7481 1.4001 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7062 -1.5053 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1141 1.7996 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0840 -1.0680 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8922 1.2935 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 17 1 0 0 0 0 4 56 1 0 0 0 0 5 19 1 0 0 0 0 5 59 1 0 0 0 0 6 22 1 0 0 0 0 6 60 1 0 0 0 0 7 23 1 0 0 0 0 7 61 1 0 0 0 0 8 24 1 0 0 0 0 8 62 1 0 0 0 0 9 27 1 0 0 0 0 9 64 1 0 0 0 0 10 30 1 0 0 0 0 10 37 1 0 0 0 0 11 28 1 0 0 0 0 11 65 1 0 0 0 0 12 29 1 0 0 0 0 12 66 1 0 0 0 0 13 33 1 0 0 0 0 13 36 1 0 0 0 0 14 34 2 0 0 0 0 15 43 1 0 0 0 0 15 75 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 26 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 27 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 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 36 38 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 71 1 0 0 0 0 40 42 2 0 0 0 0 40 72 1 0 0 0 0 41 43 2 0 0 0 0 41 73 1 0 0 0 0 42 43 1 0 0 0 0 42 74 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1

4.3 InChlKey

VGGSULWDCMWZPO-ODEMIOGVSA-N

4.4 Canonical SMILES

COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O

4.5 lsomeric SMILES

COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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 -2.59808 -1.5 0 0
M  V30 2 O -2.59808 -0.5 0 0
M  V30 3 C -3.4641 -9.99201e-16 0 0
M  V30 4 C -3.4641 1 0 0
M  V30 5 C -4.33013 1.5 0 0
M  V30 6 C -5.19615 1 0 0
M  V30 7 C -5.19615 -2.66454e-15 0 0
M  V30 8 C -4.33013 -0.5 0 0
M  V30 9 O -6.06218 -0.5 0 0
M  V30 10 C -6.9282 -5.21805e-15 0 0
M  V30 11 C -6.9282 1 0 0
M  V30 12 C -6.06218 1.5 0 0
M  V30 13 O -6.06218 2.5 0 0
M  V30 14 C -7.79423 -0.5 0 0
M  V30 15 C -8.66025 -7.99361e-15 0 0
M  V30 16 C -9.52628 -0.5 0 0
M  V30 17 C -9.52628 -1.5 0 0
M  V30 18 C -8.66025 -2 0 0
M  V30 19 C -7.79423 -1.5 0 0
M  V30 20 O -10.3923 -2 0 0
M  V30 21 O -4.33013 2.5 0 0
M  V30 22 C -2.59808 1.5 0 0
M  V30 23 C -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 -2.59808 2.5 0 0
M  V30 28 C -1.73205 4 0 0
M  V30 29 O -2.59808 4.5 0 0
M  V30 30 O -1.99627e-15 3 0 0
M  V30 31 O -9.61481e-16 1 0 0
M  V30 32 O -1.73205 2.22045e-16 0 0
M  V30 33 C -0.866025 -0.5 0 0
M  V30 34 C -0.866025 -1.5 0 0
M  V30 35 C -7.41573e-16 -2 0 0
M  V30 36 C 0.866025 -1.5 0 0
M  V30 37 C 0.866025 -0.5 0 0
M  V30 38 O -0 -0 0 0
M  V30 39 C 1.73205 -1.11022e-15 0 0
M  V30 40 O 2.59808 -0.5 0 0
M  V30 41 O 1.73205 -2 0 0
M  V30 42 O -1.55645e-15 -3 0 0
M  V30 43 O -1.73205 -2 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 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 22
M  V30 7 2 5 6
M  V30 8 1 5 21
M  V30 9 1 6 12
M  V30 10 1 6 7
M  V30 11 2 7 8
M  V30 12 1 7 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 10 14
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 14 19
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 1 17 20
M  V30 24 2 18 19
M  V30 25 1 22 27
M  V30 26 1 22 23
M  V30 27 1 23 24
M  V30 28 1 23 32
M  V30 29 1 24 25
M  V30 30 1 24 31
M  V30 31 1 25 26
M  V30 32 1 25 30
M  V30 33 1 26 27
M  V30 34 1 26 28
M  V30 35 1 28 29
M  V30 36 1 32 33
M  V30 37 1 33 38
M  V30 38 1 33 34
M  V30 39 1 34 35
M  V30 40 1 34 43
M  V30 41 1 35 36
M  V30 42 1 35 42
M  V30 43 1 36 37
M  V30 44 1 36 41
M  V30 45 1 37 38
M  V30 46 1 37 39
M  V30 47 1 39 40
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
川楝子	Szechwan Chiberry Fruit	Fructus Meliae Toosendan
大枣	Jujube Chinese date	Fructus Zizyphi Jujubae
南五味子	Schisandrae Sphentherae Fructus	-
前胡	root of Grand Hogfennel	radix Peucedani
酸枣仁	Spine Date Seed	Semen Ziziphi Spinosae

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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