CAS号:77099-20-8-芫根苷 - Yuankanin-科华智慧

1. 主信息

英文名:	Yuankanin
中文名:	芫根苷
CAS编号:	77099-20-8
化学分子式：	C₂₇H₃₀O₁₄
化学分子量：	578.5 g/mol
SMILES：	COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O)C(=O)C=C(O2)C5=CC=C(C=C5)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	3040	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 71 75 0 1 0 0 0 0 0999 V2000 -2.3072 1.1654 -0.5564 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 -1.5450 -0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 -3.6507 -0.5859 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7094 0.6183 -1.7974 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1969 3.3877 -2.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 3.0853 0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4719 4.6252 -0.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 -2.7974 0.6726 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4652 -5.4740 1.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 -7.0401 -0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 0.8170 0.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 1.4956 4.4496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6617 2.6657 -1.7603 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5018 -1.2093 -1.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5657 0.5043 -0.6984 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4281 1.2386 -1.7277 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5983 2.7085 -1.3432 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2518 3.3547 -1.0172 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4403 2.4918 -0.0509 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2845 -0.9343 -1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1716 -2.8995 -0.4599 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3014 -3.4699 0.6612 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0468 -4.9648 0.4691 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3493 -5.7091 0.1778 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1306 -5.0105 -0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 2.4479 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 1.9583 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 2.2901 2.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8221 1.3164 1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 1.6479 3.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 2.1107 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 1.1604 2.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 1.5546 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4273 0.9515 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7582 0.3854 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 2.0169 4.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5531 0.9500 -1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 -0.7180 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 0.4146 -1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4847 -1.2533 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2758 -0.6870 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 0.4791 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9720 1.1710 -2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2957 2.8059 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 3.5340 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 2.4722 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 -1.4780 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7432 -0.9457 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6221 -2.9056 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 -3.2832 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 -5.1432 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 -5.7643 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 -5.0677 -1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0976 -5.5049 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2408 1.1197 -2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3827 4.2997 -2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9077 5.1965 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 -3.0727 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 -5.0807 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9239 -7.4820 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 2.7113 2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 0.6602 3.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9859 1.6474 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 1.8005 5.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 3.1060 4.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 1.5150 4.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2359 1.8215 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 -1.1847 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4189 0.8675 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8415 -2.1128 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9095 -0.6951 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 55 1 0 0 0 0 5 17 1 0 0 0 0 5 56 1 0 0 0 0 6 19 1 0 0 0 0 6 26 1 0 0 0 0 7 18 1 0 0 0 0 7 57 1 0 0 0 0 8 22 1 0 0 0 0 8 58 1 0 0 0 0 9 23 1 0 0 0 0 9 59 1 0 0 0 0 10 24 1 0 0 0 0 10 60 1 0 0 0 0 11 29 1 0 0 0 0 11 34 1 0 0 0 0 12 30 1 0 0 0 0 12 36 1 0 0 0 0 13 31 2 0 0 0 0 14 41 1 0 0 0 0 14 71 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 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 46 1 0 0 0 0 20 47 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 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 30 1 0 0 0 0 28 61 1 0 0 0 0 29 32 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 39 1 0 0 0 0 37 67 1 0 0 0 0 38 40 2 0 0 0 0 38 68 1 0 0 0 0 39 41 2 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C27H30O14/c1-36-13-6-17-20(14(29)8-16(39-17)11-2-4-12(28)5-3-11)18(7-13)40-27-25(35)23(33)22(32)19(41-27)10-38-26-24(34)21(31)15(30)9-37-26/h2-8,15,19,21-28,30-35H,9-10H2,1H3/t15-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1

4.3 InChlKey

ZKIXACXWZQFVAB-MUCJXJSVSA-N

4.4 Canonical SMILES

COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O)C(=O)C=C(O2)C5=CC=C(C=C5)O

4.5 lsomeric SMILES

COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)C(=O)C=C(O2)C5=CC=C(C=C5)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 -6 0 0
M  V30 2 O 2.59808 -5.5 0 0
M  V30 3 C 2.59808 -4.5 0 0
M  V30 4 C 1.73205 -4 0 0
M  V30 5 C 1.73205 -3 0 0
M  V30 6 C 2.59808 -2.5 0 0
M  V30 7 C 3.4641 -3 0 0
M  V30 8 C 3.4641 -4 0 0
M  V30 9 O 4.33013 -2.5 0 0
M  V30 10 C 5.19615 -3 0 0
M  V30 11 C 5.19615 -4 0 0
M  V30 12 C 6.06218 -4.5 0 0
M  V30 13 C 6.9282 -4 0 0
M  V30 14 C 6.9282 -3 0 0
M  V30 15 O 6.06218 -2.5 0 0
M  V30 16 C 7.79423 -2.5 0 0
M  V30 17 O 7.79423 -1.5 0 0
M  V30 18 C 8.66025 -1 0 0
M  V30 19 C 9.52628 -1.5 0 0
M  V30 20 C 10.3923 -1 0 0
M  V30 21 C 10.3923 1.42109e-14 0 0
M  V30 22 C 9.52628 0.5 0 0
M  V30 23 O 8.66025 1.15463e-14 0 0
M  V30 24 O 11.2583 0.5 0 0
M  V30 25 O 11.2583 -1.5 0 0
M  V30 26 O 9.52628 -2.5 0 0
M  V30 27 O 7.79423 -4.5 0 0
M  V30 28 O 6.06218 -5.5 0 0
M  V30 29 O 4.33013 -4.5 0 0
M  V30 30 C 2.59808 -1.5 0 0
M  V30 31 O 3.4641 -1 0 0
M  V30 32 C 1.73205 -1 0 0
M  V30 33 C 0.866025 -1.5 0 0
M  V30 34 O 0.866025 -2.5 0 0
M  V30 35 C 6.66134e-16 -1 0 0
M  V30 36 C -0.866025 -1.5 0 0
M  V30 37 C -1.73205 -1 0 0
M  V30 38 C -1.73205 -7.77156e-16 0 0
M  V30 39 C -0.866025 0.5 0 0
M  V30 40 C 0 0 0 0
M  V30 41 O -2.59808 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 5 34
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 30
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 1 9 10
M  V30 13 1 10 15
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 11 29
M  V30 17 1 12 13
M  V30 18 1 12 28
M  V30 19 1 13 14
M  V30 20 1 13 27
M  V30 21 1 14 15
M  V30 22 1 14 16
M  V30 23 1 16 17
M  V30 24 1 17 18
M  V30 25 1 18 23
M  V30 26 1 18 19
M  V30 27 1 19 20
M  V30 28 1 19 26
M  V30 29 1 20 21
M  V30 30 1 20 25
M  V30 31 1 21 22
M  V30 32 1 21 24
M  V30 33 1 22 23
M  V30 34 2 30 31
M  V30 35 1 30 32
M  V30 36 2 32 33
M  V30 37 1 33 34
M  V30 38 1 33 35
M  V30 39 1 35 40
M  V30 40 2 35 36
M  V30 41 1 36 37
M  V30 42 2 37 38
M  V30 43 1 38 39
M  V30 44 1 38 41
M  V30 45 2 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

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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