CAS号:487-39-8-连翘脂素 - Sylvatesmin-科华智慧

1. 主信息

英文名:	Sylvatesmin
中文名:	连翘脂素
CAS编号:	487-39-8
化学分子式：	C₂₁H₂₄O₆
化学分子量：	372.4 g/mol
SMILES：	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC
来源：	连翘
结构类型：	木质素类
其它名称或标识：	phillygenin

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≥97%	560	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 51 54 0 1 0 0 0 0 0999 V2000 0.9278 2.5230 -0.6211 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1018 0.1822 1.8352 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7852 -2.2117 -0.6783 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6252 0.3258 -0.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4816 -0.3794 0.5434 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2971 -2.4306 -0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 0.3438 -0.1973 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0772 1.2683 -0.2843 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2117 1.1363 -0.8838 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9528 0.8734 0.8993 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4236 2.6410 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 0.1366 1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6148 0.7291 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1158 -0.0065 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0648 -0.5676 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3516 0.5660 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4704 1.6471 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 -1.3894 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 -0.9437 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4230 -0.2449 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 1.2709 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0224 -2.2002 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2129 -0.0244 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2585 -1.6280 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5703 -3.1897 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7097 1.7460 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5016 -0.1734 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 -0.6180 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5837 1.2037 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 1.0230 -1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3468 1.7544 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 3.3969 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 2.9969 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 -0.8282 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8124 0.9222 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4074 -1.2877 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4183 1.6464 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 2.6622 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -1.8611 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4245 1.9917 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 -3.2769 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0725 -1.8682 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 -2.9140 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -4.1456 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 -3.3048 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0487 2.2414 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5427 2.0896 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7343 2.0269 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4521 -0.5111 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 0.8895 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2937 -0.7547 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 24 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[(3S,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol

4.2 InChl

InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3/t14-,15-,20+,21-/m0/s1

4.3 InChlKey

CPJKKWDCUOOTEW-YJPXFSGGSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)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)OC)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.27687 1.20852 0 0
M  V30 2 O -4.60774 1.95167 0 0
M  V30 3 C -3.62959 1.74376 0 0
M  V30 4 C -3.32057 0.7927 0 0
M  V30 5 C -2.34242 0.584788 0 0
M  V30 6 C -1.67329 1.32793 0 0
M  V30 7 C -1.98231 2.27899 0 0
M  V30 8 C -2.96046 2.4869 0 0
M  V30 9 C -0.695145 1.12002 0 0
M  V30 10 C -0.288409 0.206476 0 0
M  V30 11 C -0.49632 -0.771671 0 0
M  V30 12 O 0.369705 -1.27167 0 0
M  V30 13 C 1.11285 -0.602541 0 0
M  V30 14 C 0.706113 0.311005 0 0
M  V30 15 C 0.914025 1.28915 0 0
M  V30 16 O 0.0479994 1.78915 0 0
M  V30 17 C 0.866025 -0.5 0 0
M  V30 18 C 0.866025 -1.5 0 0
M  V30 19 C -6.16791e-16 -2 0 0
M  V30 20 C -0.866025 -1.5 0 0
M  V30 21 C -0.866025 -0.5 0 0
M  V30 22 C 0 0 0 0
M  V30 23 O -1.73205 -2 0 0
M  V30 24 O -1.38778e-15 -3 0 0
M  V30 25 C -0.866025 -3.5 0 0
M  V30 26 O -3.9897 0.0495553 0 0
M  V30 27 C -3.68068 -0.901501 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 26
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 24
M  V30 26 1 20 21
M  V30 27 1 20 23
M  V30 28 2 21 22
M  V30 29 1 24 25
M  V30 30 1 26 27
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