CAS号:131623-14-8-6'-feruloylnodakenin - 6'-Feruloylnodakenin-科华智慧

1. 主信息

英文名:	6'-Feruloylnodakenin
中文名:	6'-feruloylnodakenin
CAS编号:	131623-14-8
化学分子式：	C₃₀H₃₂O₁₂
化学分子量：	584.6 g/mol
SMILES：	CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)COC(=O)C=CC5=CC(=C(C=C5)O)OC)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	6'-feruloylnodakenin

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	10mg	HPLC≥98%	7920	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 74 78 0 1 0 0 0 0 0999 V2000 1.7266 -1.9713 -0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 -2.7908 0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3518 0.1473 -1.9092 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 -4.6284 -1.4688 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 -6.5078 0.5711 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 -6.1835 0.9442 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 -2.2190 0.7899 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0186 2.5658 0.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1520 -2.0634 2.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7035 3.7411 1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 3.9810 -1.7365 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5145 4.8575 -0.9322 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 -1.0505 -1.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 0.2886 -1.6813 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8412 -3.0823 -0.8088 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6712 -4.2967 -0.3928 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7798 -5.4976 -0.0763 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3638 -5.1064 0.8599 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0828 -3.8567 0.3463 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7000 0.8017 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -0.9320 -1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6185 -1.5940 -3.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 1.4121 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9204 0.9748 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 -3.3787 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 2.2423 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2516 1.3377 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 2.6394 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6606 2.1812 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2898 3.5127 2.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7542 -1.6596 1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5766 3.8689 2.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5253 3.4024 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2697 -0.4704 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2559 0.2541 1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8445 1.4607 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1418 2.1616 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1044 1.9016 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6991 3.3036 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6615 3.0437 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9590 3.7446 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7225 3.4649 -2.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5668 1.0359 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3671 -3.3544 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 -4.0511 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 -5.9523 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -4.9338 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 -4.0506 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5213 0.0113 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 1.5283 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6233 -0.1087 -2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 -0.6759 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 -1.7983 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -1.8679 -3.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 -0.8552 -4.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 -2.5003 -3.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9089 -4.1559 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -3.1208 2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 -4.8551 -2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 2.5657 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9271 -6.1282 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -6.3356 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9447 0.9868 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 3.8691 2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9629 4.5206 2.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8241 -0.2481 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6811 -0.0360 2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 1.8146 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6669 1.3668 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6441 3.3759 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3870 5.0102 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 3.5024 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7968 2.4646 -2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 4.1219 -2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 59 1 0 0 0 0 5 17 1 0 0 0 0 5 61 1 0 0 0 0 6 18 1 0 0 0 0 6 62 1 0 0 0 0 7 25 1 0 0 0 0 7 31 1 0 0 0 0 8 29 1 0 0 0 0 8 33 1 0 0 0 0 9 31 2 0 0 0 0 10 33 2 0 0 0 0 11 39 1 0 0 0 0 11 42 1 0 0 0 0 12 41 1 0 0 0 0 12 71 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 25 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 26 60 1 0 0 0 0 27 29 2 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 32 2 0 0 0 0 30 64 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 68 1 0 0 0 0 38 40 2 0 0 0 0 38 69 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2R)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C30H32O12/c1-30(2,23-12-17-11-16-6-9-25(33)40-19(16)13-20(17)39-23)42-29-28(36)27(35)26(34)22(41-29)14-38-24(32)8-5-15-4-7-18(31)21(10-15)37-3/h4-11,13,22-23,26-29,31,34-36H,12,14H2,1-3H3/b8-5+/t22-,23-,26-,27+,28-,29+/m1/s1

4.3 InChlKey

AIKVOZSRVVMWGS-UEXLCRCOSA-N

4.4 Canonical SMILES

CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)COC(=O)C=CC5=CC(=C(C=C5)O)OC)O)O)O

4.5 lsomeric SMILES

CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)OC)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.9282 2 0 0
M  V30 2 C 6.9282 2 0 0
M  V30 3 C 6.9282 1 0 0
M  V30 4 C 7.9282 2 0 0
M  V30 5 C 8.51599 2.80902 0 0
M  V30 6 C 9.46704 2.5 0 0
M  V30 7 C 9.46704 1.5 0 0
M  V30 8 O 8.51599 1.19098 0 0
M  V30 9 C 10.3331 1 0 0
M  V30 10 C 11.1991 1.5 0 0
M  V30 11 C 11.1991 2.5 0 0
M  V30 12 C 10.3331 3 0 0
M  V30 13 C 12.0651 3 0 0
M  V30 14 C 12.9311 2.5 0 0
M  V30 15 C 12.9311 1.5 0 0
M  V30 16 O 13.7972 1 0 0
M  V30 17 O 12.0651 1 0 0
M  V30 18 O 6.9282 3 0 0
M  V30 19 C 6.06218 3.5 0 0
M  V30 20 C 6.06218 4.5 0 0
M  V30 21 C 5.19615 5 0 0
M  V30 22 C 4.33013 4.5 0 0
M  V30 23 C 4.33013 3.5 0 0
M  V30 24 O 5.19615 3 0 0
M  V30 25 C 3.4641 3 0 0
M  V30 26 O 2.59808 3.5 0 0
M  V30 27 C 1.73205 3 0 0
M  V30 28 O 0.866025 3.5 0 0
M  V30 29 C 1.73205 2 0 0
M  V30 30 C 0.866025 1.5 0 0
M  V30 31 C 0.866025 0.5 0 0
M  V30 32 C 1.73205 1.11022e-16 0 0
M  V30 33 C 1.73205 -1 0 0
M  V30 34 C 0.866025 -1.5 0 0
M  V30 35 C 5.76889e-16 -1 0 0
M  V30 36 C 0 0 0 0
M  V30 37 O 0.866025 -2.5 0 0
M  V30 38 O 2.59808 -1.5 0 0
M  V30 39 C 2.59808 -2.5 0 0
M  V30 40 O 3.4641 5 0 0
M  V30 41 O 5.19615 6 0 0
M  V30 42 O 6.9282 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 2 4
M  V30 4 1 2 18
M  V30 5 1 4 8
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 12
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 7 9
M  V30 12 2 9 10
M  V30 13 1 10 17
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 2 15 16
M  V30 20 1 15 17
M  V30 21 1 18 19
M  V30 22 1 19 24
M  V30 23 1 19 20
M  V30 24 1 20 21
M  V30 25 1 20 42
M  V30 26 1 21 22
M  V30 27 1 21 41
M  V30 28 1 22 23
M  V30 29 1 22 40
M  V30 30 1 23 24
M  V30 31 1 23 25
M  V30 32 1 25 26
M  V30 33 1 26 27
M  V30 34 2 27 28
M  V30 35 1 27 29
M  V30 36 2 29 30
M  V30 37 1 30 31
M  V30 38 1 31 36
M  V30 39 2 31 32
M  V30 40 1 32 33
M  V30 41 2 33 34
M  V30 42 1 33 38
M  V30 43 1 34 35
M  V30 44 1 34 37
M  V30 45 2 35 36
M  V30 46 1 38 39
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
羌活	Root and rhizome of Incised Notoptergium	Radix et Rhizoma Notopterygii

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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