CAS号:33889-69-9-水飞蓟亭 - Silicristin-科华智慧

1. 主信息

英文名:	Silicristin
中文名:	水飞蓟亭
CAS编号:	33889-69-9
化学分子式：	C₂₅H₂₂O₁₀
化学分子量：	482.4 g/mol
SMILES：	COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O
来源：	水飞蓟
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	silicristin silychristin

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 61 0 1 0 0 0 0 0999 V2000 2.7996 -0.3726 -1.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 -0.7382 -0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 -2.2389 2.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1309 0.5741 -3.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 2.8129 -0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8661 2.7808 0.9816 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5137 2.0686 1.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1539 1.5998 1.3298 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4543 0.0785 1.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3771 -2.9999 0.1841 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 -0.7833 0.5782 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1424 -1.1176 -0.5143 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9721 -0.3737 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 -0.1300 -1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2069 0.2917 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -1.9604 1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 -0.1613 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6764 0.5303 -0.7304 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5589 -0.7950 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 0.3314 -2.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8731 1.5560 0.3873 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7065 0.5377 -2.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8929 0.5013 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3556 1.7203 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5332 -1.7935 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1679 0.4973 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5648 -0.6650 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2003 0.7991 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8407 -1.4958 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5172 0.4939 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1742 -0.1995 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3064 -1.8441 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6525 -1.8515 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2576 -0.6835 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4604 3.0300 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 0.0857 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0749 -2.1796 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5358 -2.8607 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -1.7405 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -0.3457 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1634 0.8821 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4096 1.2495 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 0.8959 -3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1051 1.2457 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 -2.8080 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1765 -1.4450 2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5895 -2.2833 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 0.3706 -3.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 3.4129 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 -2.7563 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3075 -0.6967 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0815 1.3824 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9873 -0.7322 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 2.7716 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 3.1948 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8864 3.9807 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2875 -2.8248 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 16 1 0 0 0 0 3 46 1 0 0 0 0 4 20 1 0 0 0 0 4 48 1 0 0 0 0 5 21 1 0 0 0 0 5 49 1 0 0 0 0 6 24 2 0 0 0 0 7 28 1 0 0 0 0 7 35 1 0 0 0 0 8 30 1 0 0 0 0 8 52 1 0 0 0 0 9 31 1 0 0 0 0 9 53 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 16 1 0 0 0 0 11 36 1 0 0 0 0 12 19 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 28 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 25 29 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 32 2 0 0 0 0 28 31 2 0 0 0 0 29 31 1 0 0 0 0 29 47 1 0 0 0 0 30 34 1 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 33 34 2 0 0 0 0 34 51 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R)-3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1

4.3 InChlKey

BMLIIPOXVWESJG-LMBCONBSSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 9.00294 2.23205 0 0
M  V30 2 O 8.00294 2.23205 0 0
M  V30 3 C 7.50294 1.36603 0 0
M  V30 4 C 8.00294 0.5 0 0
M  V30 5 C 7.50294 -0.366025 0 0
M  V30 6 C 6.50294 -0.366025 0 0
M  V30 7 C 6.00294 0.5 0 0
M  V30 8 C 6.50294 1.36603 0 0
M  V30 9 C 5.00294 0.5 0 0
M  V30 10 C 4.41516 -0.309017 0 0
M  V30 11 C 3.4641 -2.33147e-15 0 0
M  V30 12 C 3.4641 1 0 0
M  V30 13 O 4.41516 1.30902 0 0
M  V30 14 C 2.59808 1.5 0 0
M  V30 15 C 1.73205 1 0 0
M  V30 16 C 1.73205 -1.05471e-15 0 0
M  V30 17 C 2.59808 -0.5 0 0
M  V30 18 C 0.866025 -0.5 0 0
M  V30 19 C 0.866025 -1.5 0 0
M  V30 20 C 5.55112e-17 -2 0 0
M  V30 21 O -1.11022e-16 -3 0 0
M  V30 22 C -0.866025 -1.5 0 0
M  V30 23 C -1.73205 -2 0 0
M  V30 24 C -2.59808 -1.5 0 0
M  V30 25 C -2.59808 -0.5 0 0
M  V30 26 C -1.73205 4.996e-16 0 0
M  V30 27 C -0.866025 -0.5 0 0
M  V30 28 O -0 -0 0 0
M  V30 29 O -3.4641 1.11022e-16 0 0
M  V30 30 O -1.73205 -3 0 0
M  V30 31 O 1.73205 -2 0 0
M  V30 32 O 2.59808 2.5 0 0
M  V30 33 C 4.72418 -1.26007 0 0
M  V30 34 O 4.05504 -2.00322 0 0
M  V30 35 O 9.00294 0.5 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 13
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 10 33
M  V30 15 1 11 17
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 1 12 14
M  V30 19 2 14 15
M  V30 20 1 14 32
M  V30 21 1 15 16
M  V30 22 2 16 17
M  V30 23 1 16 18
M  V30 24 1 18 28
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 19 31
M  V30 28 2 20 21
M  V30 29 1 20 22
M  V30 30 1 22 27
M  V30 31 2 22 23
M  V30 32 1 23 24
M  V30 33 1 23 30
M  V30 34 2 24 25
M  V30 35 1 25 26
M  V30 36 1 25 29
M  V30 37 2 26 27
M  V30 38 1 27 28
M  V30 39 1 33 34
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
千斤拔	root of Philippine Flemingia	Radix Moghaniae Philippinensis
水飞蓟	Silybum Marianum	-

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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