CAS号:140366-64-9-蔓性千斤拔素A - Flemiphilippinin A-科华智慧

1. 主信息

英文名:	Flemiphilippinin A
中文名:	蔓性千斤拔素A
CAS编号:	140366-64-9
化学分子式：	C₃₀H₃₂O₆
化学分子量：	488.6 g/mol
SMILES：	CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC(=C(C=C4)O)O)O)C=C(C(O2)(C)C)C(C)(C)C=C)C
来源：	-
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)	购买	环境要求	货期	说明
科华智慧	10mg	HPLC≥95%	2400	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 68 71 0 0 0 0 0 0 0999 V2000 -3.0589 0.8624 -0.5907 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 1.7613 -0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0638 -2.6741 0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 -2.0720 0.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3710 -0.1168 2.2648 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7919 -0.9893 0.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 0.0857 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8805 -1.3988 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0308 -2.3340 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6246 -1.8681 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5224 -0.9465 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7925 0.3763 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2847 0.2890 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 0.7512 1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0223 -3.4378 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8346 -2.9837 1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7475 1.2689 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3895 -1.6500 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 -1.3775 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 0.8393 -0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -0.4796 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0453 2.6844 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 -0.9144 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4270 -1.9089 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 0.1231 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1521 3.6020 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 1.3513 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 -0.1670 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 4.3198 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3839 -0.0049 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2562 5.2189 1.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5059 4.2718 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4469 -0.6052 -1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7471 -0.2796 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8102 -0.8800 -1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4602 -0.7173 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3965 -2.9139 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0646 1.1809 -1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3406 -0.5227 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2683 0.5059 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 1.7473 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2804 0.2073 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6927 0.9243 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0981 -3.0316 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8397 -4.1557 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1058 -4.0395 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6918 -3.6179 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7395 -2.2304 2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 -3.6266 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6351 -0.9858 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2446 3.0766 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 2.7171 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3708 -1.3952 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3869 -2.6036 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2427 3.6883 0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -2.8169 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 2.1847 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8356 0.3352 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0138 4.8746 2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 6.2451 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 5.2359 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6562 5.2223 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3475 4.1335 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5863 3.4711 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -0.7379 -2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3536 -1.2205 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3090 -0.3516 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1168 -1.2793 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 20 1 0 0 0 0 2 27 1 0 0 0 0 3 19 1 0 0 0 0 3 56 1 0 0 0 0 4 23 2 0 0 0 0 5 34 1 0 0 0 0 5 67 1 0 0 0 0 6 36 1 0 0 0 0 6 68 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 19 2 0 0 0 0 12 17 2 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 24 2 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 33 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 34 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 35 2 0 0 0 0 33 65 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one

4.2 InChl

InChI=1S/C30H32O6/c1-8-29(4,5)23-14-19-25(33)24-26(34)20(17-10-12-21(31)22(32)13-17)15-35-28(24)18(11-9-16(2)3)27(19)36-30(23,6)7/h8-10,12-15,31-33H,1,11H2,2-7H3

4.3 InChlKey

VBTMMYSERQFPPK-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC(=C(C=C4)O)O)O)C=C(C(O2)(C)C)C(C)(C)C=C)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 -3 0 0
M  V30 2 C 0.866025 -2.5 0 0
M  V30 3 C 0.866025 -1.5 0 0
M  V30 4 C 1.73205 -1 0 0
M  V30 5 C 1.73205 4.44089e-16 0 0
M  V30 6 C 0.866025 0.5 0 0
M  V30 7 C 0.866025 1.5 0 0
M  V30 8 C 1.73205 2 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 C 2.59808 0.5 0 0
M  V30 11 O 3.4641 1.11022e-15 0 0
M  V30 12 C 4.33013 0.5 0 0
M  V30 13 C 4.33013 1.5 0 0
M  V30 14 C 3.4641 2 0 0
M  V30 15 O 3.4641 3 0 0
M  V30 16 C 5.19615 2 0 0
M  V30 17 C 5.19615 3 0 0
M  V30 18 C 6.06218 3.5 0 0
M  V30 19 C 6.9282 3 0 0
M  V30 20 C 6.9282 2 0 0
M  V30 21 C 6.06218 1.5 0 0
M  V30 22 O 7.79423 3.5 0 0
M  V30 23 O 6.06218 4.5 0 0
M  V30 24 O 1.73205 3 0 0
M  V30 25 C 1.11022e-16 2 0 0
M  V30 26 C -0.866025 1.5 0 0
M  V30 27 C -0.866025 0.5 0 0
M  V30 28 O -0 -0 0 0
M  V30 29 C -1.86603 0.5 0 0
M  V30 30 C -1.36603 -0.366025 0 0
M  V30 31 C -1.73205 2 0 0
M  V30 32 C -2.73205 2 0 0
M  V30 33 C -2.23205 1.13397 0 0
M  V30 34 C -1.73205 3 0 0
M  V30 35 C -2.59808 3.5 0 0
M  V30 36 C 2.22045e-15 -3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 36
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 28
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 25
M  V30 12 1 8 9
M  V30 13 1 8 24
M  V30 14 1 9 14
M  V30 15 2 9 10
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 2 12 13
M  V30 19 1 13 14
M  V30 20 1 13 16
M  V30 21 2 14 15
M  V30 22 1 16 21
M  V30 23 2 16 17
M  V30 24 1 17 18
M  V30 25 2 18 19
M  V30 26 1 18 23
M  V30 27 1 19 20
M  V30 28 1 19 22
M  V30 29 2 20 21
M  V30 30 2 25 26
M  V30 31 1 26 27
M  V30 32 1 26 31
M  V30 33 1 27 28
M  V30 34 1 27 29
M  V30 35 1 27 30
M  V30 36 1 31 32
M  V30 37 1 31 33
M  V30 38 1 31 34
M  V30 39 2 34 35
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