CAS号:13020-19-4-滨蓟黄苷 - Cirsimarin-科华智慧

1. 主信息

英文名:	Cirsimarin
中文名:	滨蓟黄苷
CAS编号:	13020-19-4
化学分子式：	C₂₃H₂₄O₁₁
化学分子量：	476.4 g/mol
SMILES：	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)OC
来源：	相思子
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	cirsimarin Cirsitakaoside

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≥98%	1120	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 58 61 0 1 0 0 0 0 0999 V2000 -4.5480 0.2781 0.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4137 2.5567 0.7726 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4810 0.1903 -0.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0255 -1.5514 -0.6701 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4114 -1.1262 -2.1312 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4288 2.2976 2.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0918 0.0077 -0.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5177 0.9431 0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8278 2.8649 -0.9916 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5261 -1.4602 0.8835 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4064 -2.9553 1.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7462 1.2986 0.7221 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1106 0.5849 -0.5798 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2351 1.5236 0.8137 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2370 -0.6509 -0.7966 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7568 -0.3281 -0.5929 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8346 2.1286 2.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 -1.4662 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 -2.1564 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 -0.6906 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 -1.2939 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 -2.0701 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5332 -0.6042 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 -1.2028 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 -0.7781 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 0.1932 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2611 -2.2114 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7209 -2.0599 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6652 -0.5339 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 1.4179 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1809 0.6919 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 1.6658 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9731 1.5379 1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2409 2.9588 -2.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1002 0.7053 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0341 1.2721 -1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8880 2.1993 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5448 -1.4605 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4191 0.3471 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1015 1.4693 2.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 3.1050 2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0977 3.0947 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7311 -0.1857 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3349 -1.4145 -2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0256 1.4254 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -2.7574 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3772 -0.1627 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 -2.6040 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 -0.0024 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 -3.1615 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 2.1778 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0520 -2.2651 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7546 0.8896 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5100 2.5189 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0563 1.6705 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0431 2.2444 -2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6188 3.9699 -2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3941 2.7810 -3.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 42 1 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 15 1 0 0 0 0 5 44 1 0 0 0 0 6 17 1 0 0 0 0 6 45 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 8 31 1 0 0 0 0 8 33 1 0 0 0 0 9 32 1 0 0 0 0 9 34 1 0 0 0 0 10 29 1 0 0 0 0 10 52 1 0 0 0 0 11 28 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 23 2 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

4.2 InChl

InChI=1S/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1

4.3 InChlKey

RETJLKUBHXTIGH-FZFRBNDOSA-N

4.4 Canonical SMILES

COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)OC

4.5 lsomeric SMILES

COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 10.3923 -2 0 0
M  V30 2 O 9.52628 -1.5 0 0
M  V30 3 C 8.66025 -2 0 0
M  V30 4 C 8.66025 -3 0 0
M  V30 5 C 7.79423 -3.5 0 0
M  V30 6 C 6.9282 -3 0 0
M  V30 7 C 6.9282 -2 0 0
M  V30 8 C 7.79423 -1.5 0 0
M  V30 9 O 6.06218 -1.5 0 0
M  V30 10 C 5.19615 -2 0 0
M  V30 11 C 5.19615 -3 0 0
M  V30 12 C 6.06218 -3.5 0 0
M  V30 13 O 6.06218 -4.5 0 0
M  V30 14 C 4.33013 -1.5 0 0
M  V30 15 C 3.4641 -2 0 0
M  V30 16 C 2.59808 -1.5 0 0
M  V30 17 C 2.59808 -0.5 0 0
M  V30 18 C 3.4641 1.77636e-15 0 0
M  V30 19 C 4.33013 -0.5 0 0
M  V30 20 O 1.73205 2.22045e-15 0 0
M  V30 21 C 0.866025 -0.5 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 C 1.44329e-15 -2 0 0
M  V30 24 C -0.866025 -1.5 0 0
M  V30 25 C -0.866025 -0.5 0 0
M  V30 26 O -0 -0 0 0
M  V30 27 C -1.73205 -2.10942e-15 0 0
M  V30 28 O -2.59808 -0.5 0 0
M  V30 29 O -1.73205 -2 0 0
M  V30 30 O 3.55271e-15 -3 0 0
M  V30 31 O 1.73205 -2 0 0
M  V30 32 O 7.79423 -4.5 0 0
M  V30 33 O 9.52628 -3.5 0 0
M  V30 34 C 9.52628 -4.5 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 33
M  V30 7 2 5 6
M  V30 8 1 5 32
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 20 21
M  V30 26 1 21 26
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 22 31
M  V30 30 1 23 24
M  V30 31 1 23 30
M  V30 32 1 24 25
M  V30 33 1 24 29
M  V30 34 1 25 26
M  V30 35 1 25 27
M  V30 36 1 27 28
M  V30 37 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
相思子	Abrus Precatorius L.	-

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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