CAS号:29782-68-1-水飞蓟宁 - Silidianin-科华智慧

1. 主信息

英文名:	Silidianin
中文名:	水飞蓟宁
CAS编号:	29782-68-1
化学分子式：	C₂₅H₂₂O₁₀
化学分子量：	482.4 g/mol
SMILES：	COC1=C(C=CC(=C1)C2C3COC4(C3C(=CC2C4=O)C5C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O
来源：	水飞蓟白花蛇耳草
结构类型：	色原酮类
其它名称或标识：	(+)-2,3 alpha,3a alpha,7a-tetrahydro-7aalpha-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-4-(3alpha,5,7-trihydroxy-4-oxo-2beta-chromanyl)-3,6-methanobenzofuran-7(6alphaH)-one silidianin silidianine silydianin

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%	768	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 57 62 0 1 0 0 0 0 0999 V2000 -2.1161 3.3085 -1.8665 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 4.1315 -0.5658 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7128 4.0225 1.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 -0.3827 -0.2115 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 2.9118 1.3313 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8448 -3.9266 0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5063 2.0296 1.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4407 -4.5114 0.8529 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1986 0.1128 0.5463 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4037 -3.9597 -1.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 0.9914 -1.4579 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6363 1.7324 -0.8671 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9693 0.8284 -0.3507 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2895 3.1269 -0.7077 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5418 1.6018 0.9310 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2163 1.1637 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2825 2.0273 -2.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 3.0385 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1891 1.1256 1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 0.7171 0.6800 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3614 -0.6070 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1761 1.8560 0.4093 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4160 -1.6225 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 -0.8945 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5869 1.3395 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 -0.8384 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7753 -2.9377 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 -2.2095 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 -0.0627 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0784 -3.2311 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 -2.1453 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 -0.5991 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2078 -2.6823 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 -1.9121 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 -3.5428 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 0.0595 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 1.7593 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8829 1.3045 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2908 1.5781 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6288 2.0017 -3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3165 1.9122 -2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0381 0.7535 2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3071 0.3552 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 4.9258 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 2.2471 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4069 -1.3592 -0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4060 -0.1070 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0384 -2.4314 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 3.6439 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0777 -2.7427 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2924 -2.3440 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6652 -5.0851 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 -2.8848 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 -3.1160 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0676 -4.4554 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9918 -0.4427 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 -4.3451 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 44 1 0 0 0 0 3 18 2 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 22 1 0 0 0 0 5 49 1 0 0 0 0 6 27 1 0 0 0 0 6 35 1 0 0 0 0 7 25 2 0 0 0 0 8 30 1 0 0 0 0 8 52 1 0 0 0 0 9 32 1 0 0 0 0 9 56 1 0 0 0 0 10 33 1 0 0 0 0 10 57 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 28 2 0 0 0 0 24 47 1 0 0 0 0 25 29 1 0 0 0 0 26 29 1 0 0 0 0 26 31 2 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 32 2 0 0 0 0 31 33 1 0 0 0 0 31 50 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 34 51 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,3R,6R,7R,10R)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one

4.2 InChl

InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13-,18+,20+,22+,23-,25-/m1/s1

4.3 InChlKey

CYGIJEJDYJOUAN-JSGXPVSSSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2C3COC4(C3C(=CC2C4=O)C5C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@]4([C@H]3C(=C[C@H]2C4=O)[C@@H]5[C@H](C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.13752 3.73653 0 0
M  V30 2 O -3.84989 3.03473 0 0
M  V30 3 C -3.59831 2.0669 0 0
M  V30 4 C -4.31068 1.3651 0 0
M  V30 5 C -4.0591 0.397265 0 0
M  V30 6 C -3.09513 0.131228 0 0
M  V30 7 C -2.38276 0.833026 0 0
M  V30 8 C -2.63434 1.80086 0 0
M  V30 9 C -1.41879 0.566989 0 0
M  V30 10 C -0.945017 1.10927 0 0
M  V30 11 C -1.5328 0.300254 0 0
M  V30 12 O -0.945017 -0.508763 0 0
M  V30 13 C 0.00604001 -0.199746 0 0
M  V30 14 C 0.00604001 0.800254 0 0
M  V30 15 C 0.0897809 0.00351224 0 0
M  V30 16 C -0.558347 -0.46738 0 0
M  V30 17 C -1.29022 -0.141531 0 0
M  V30 18 C -0.656105 -0.482761 0 0
M  V30 19 O -0.70097 -1.48175 0 0
M  V30 20 C 1.00333 -0.403224 0 0
M  V30 21 C 1.10785 -1.39775 0 0
M  V30 22 C 2.0214 -1.80448 0 0
M  V30 23 O 2.12593 -2.799 0 0
M  V30 24 C 2.83042 -1.2167 0 0
M  V30 25 C 3.74396 -1.62343 0 0
M  V30 26 C 4.55298 -1.03565 0 0
M  V30 27 C 4.44845 -0.0411272 0 0
M  V30 28 C 3.53491 0.365609 0 0
M  V30 29 C 2.72589 -0.222176 0 0
M  V30 30 O 1.81234 0.184561 0 0
M  V30 31 O 5.25747 0.546658 0 0
M  V30 32 O 3.84849 -2.61796 0 0
M  V30 33 O 0.298838 -1.98553 0 0
M  V30 34 O 0.975519 -0.444921 0 0
M  V30 35 O -5.27464 1.63114 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 35
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 17
M  V30 12 1 9 10
M  V30 13 1 10 14
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 18
M  V30 18 1 13 14
M  V30 19 1 13 34
M  V30 20 1 14 15
M  V30 21 2 15 16
M  V30 22 1 15 20
M  V30 23 1 16 17
M  V30 24 1 17 18
M  V30 25 2 18 19
M  V30 26 1 20 30
M  V30 27 1 20 21
M  V30 28 1 21 22
M  V30 29 1 21 33
M  V30 30 2 22 23
M  V30 31 1 22 24
M  V30 32 1 24 29
M  V30 33 2 24 25
M  V30 34 1 25 26
M  V30 35 1 25 32
M  V30 36 2 26 27
M  V30 37 1 27 28
M  V30 38 1 27 31
M  V30 39 2 28 29
M  V30 40 1 29 30
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

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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