CAS号:487-41-2-连翘苷 - Phillyrin-科华智慧

1. 主信息

英文名:	Phillyrin
中文名:	连翘苷
CAS编号:	487-41-2
化学分子式：	C₂₇H₃₄O₁₁
化学分子量：	534.6 g/mol
SMILES：	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC
来源：	皂荚连翘还阳参胡颓子石山桂花
结构类型：	木质素类
其它名称或标识：	4-(4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-2-methoxyphenyl, (1S-(1alpha,3aalpha,4beta,6aalpha))-beta-D-glucopyranoside forsythin phillyrin

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%	80	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	640	点击购买	2-8℃	现货	-
科华智慧	500mg	HPLC≥98%	720	点击购买	2-8℃	现货	-
科华智慧	1g	HPLC≥98%	1360	点击购买	2-8℃	现货	-
科华智慧	3.5g	HPLC≥98%	3600	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 72 76 0 1 0 0 0 0 0999 V2000 1.4026 1.0725 1.4464 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 2.6536 -0.9073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0606 -0.3718 -1.3907 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1289 -0.3143 0.6828 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 -2.0197 -0.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6920 -2.8656 -0.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5779 -0.1752 -2.6684 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7440 -1.2842 -1.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6569 -0.1581 1.6535 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6875 -1.4097 0.9661 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8089 0.4721 3.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8789 1.9504 -0.7157 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7866 0.7770 -0.4557 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8337 1.8727 0.3911 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1068 1.2238 -1.0670 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7240 0.6659 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 3.1315 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4712 1.2702 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3266 0.5184 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 -0.1127 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 2.0982 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4527 -0.8637 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3279 1.2489 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8543 -0.6677 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 1.5431 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8766 0.1602 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2369 0.0386 -0.6943 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4330 -0.6648 -1.3355 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7196 -0.3979 -0.5541 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5802 -1.5155 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5173 -0.6350 0.9426 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4553 0.5971 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2676 0.0925 1.4437 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5815 -0.7850 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9791 -0.2235 2.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -2.7945 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6247 -3.5374 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6639 -0.5904 1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 1.9333 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 -0.1461 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 2.8610 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0794 1.0551 -2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9001 -0.3567 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 1.3252 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8704 3.5509 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 3.9395 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 -0.7190 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 3.1766 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -1.3778 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2580 2.3252 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 2.2044 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3565 1.1256 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2474 -1.7427 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0890 0.6171 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4371 -1.7114 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3797 1.1812 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1920 1.2278 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7921 -1.2937 3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8043 0.0866 3.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7437 0.7819 -2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4375 -2.1967 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7289 0.7991 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 -2.6945 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 -2.5724 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 -3.8452 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6414 0.2529 4.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 -3.4478 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -3.2117 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8789 -4.6023 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4728 -1.2509 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2611 -0.1092 2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1058 0.1299 0.9093 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 15 1 0 0 0 0 2 17 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 4 33 1 0 0 0 0 5 24 1 0 0 0 0 5 36 1 0 0 0 0 6 30 1 0 0 0 0 6 37 1 0 0 0 0 7 28 1 0 0 0 0 7 60 1 0 0 0 0 8 29 1 0 0 0 0 8 61 1 0 0 0 0 9 31 1 0 0 0 0 9 62 1 0 0 0 0 10 34 1 0 0 0 0 10 38 1 0 0 0 0 11 35 1 0 0 0 0 11 66 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 25 2 0 0 0 0 21 48 1 0 0 0 0 22 30 1 0 0 0 0 22 49 1 0 0 0 0 23 32 2 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 30 34 2 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 33 35 1 0 0 0 0 33 56 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21+,22+,23-,24+,25-,26+,27+/m0/s1

4.3 InChlKey

KFFCKOBAHMGTMW-LGQRSHAYSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC

4.5 lsomeric SMILES

COC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.82252 2.71478 0 0
M  V30 2 O -6.51351 1.76372 0 0
M  V30 3 C -5.53536 1.55581 0 0
M  V30 4 C -5.22634 0.604752 0 0
M  V30 5 C -4.2482 0.396841 0 0
M  V30 6 C -3.57906 1.13999 0 0
M  V30 7 C -3.88808 2.09104 0 0
M  V30 8 C -4.86623 2.29895 0 0
M  V30 9 C -2.60092 0.932074 0 0
M  V30 10 C -2.19418 0.0185284 0 0
M  V30 11 C -2.40209 -0.959619 0 0
M  V30 12 O -1.53607 -1.45962 0 0
M  V30 13 C -0.792922 -0.790489 0 0
M  V30 14 C -1.19966 0.123057 0 0
M  V30 15 C -0.991747 1.1012 0 0
M  V30 16 O -1.85777 1.6012 0 0
M  V30 17 C 3.4641 -2.22045e-15 0 0
M  V30 18 C 3.4641 -1 0 0
M  V30 19 C 2.59808 -1.5 0 0
M  V30 20 C 1.73205 -1 0 0
M  V30 21 C 1.73205 -2.44249e-15 0 0
M  V30 22 C 2.59808 0.5 0 0
M  V30 23 O 0.866025 -1.5 0 0
M  V30 24 C 2.22045e-16 -1 0 0
M  V30 25 C -0.866025 -1.5 0 0
M  V30 26 C -1.73205 -1 0 0
M  V30 27 C -1.73205 -3.33067e-16 0 0
M  V30 28 C -0.866025 0.5 0 0
M  V30 29 O 0 -0 0 0
M  V30 30 C -0.866025 1.5 0 0
M  V30 31 O -1.73205 2 0 0
M  V30 32 O -2.59808 0.5 0 0
M  V30 33 O -2.59808 -1.5 0 0
M  V30 34 O -0.866025 -2.5 0 0
M  V30 35 O 2.59808 -2.5 0 0
M  V30 36 C 3.54913 -2.80902 0 0
M  V30 37 O -5.89547 -0.138392 0 0
M  V30 38 C -6.87362 0.0695192 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 37
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 9
M  V30 10 2 7 8
M  V30 11 1 9 16
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 14
M  V30 18 1 13 17
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 1 17 22
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 2 19 20
M  V30 25 1 19 35
M  V30 26 1 20 21
M  V30 27 1 20 23
M  V30 28 2 21 22
M  V30 29 1 23 24
M  V30 30 1 24 29
M  V30 31 1 24 25
M  V30 32 1 25 26
M  V30 33 1 25 34
M  V30 34 1 26 27
M  V30 35 1 26 33
M  V30 36 1 27 28
M  V30 37 1 27 32
M  V30 38 1 28 29
M  V30 39 1 28 30
M  V30 40 1 30 31
M  V30 41 1 35 36
M  V30 42 1 37 38
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