CAS号:33579-63-4-3’-甲氧基芹菜苷(柯伊利素-7-O-葡萄糖-2-O-芹糖苷)

1. 主信息

英文名:	3'-Methoxy apiin
中文名:	3’-甲氧基芹菜苷(柯伊利素-7-O-葡萄糖-2-O-芹糖苷)
CAS编号:	33579-63-4
化学分子式：	C₂₇H₃₀O₁₅
化学分子量：	594.5 g/mol
SMILES：	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O)O)O
来源：	-
结构类型：	黄酮类
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	5mg	HPLC≥98%	1600	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 4.0873 -0.8297 -0.7511 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 0.3876 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 -2.5222 0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1956 1.3145 1.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8694 0.4371 -1.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9064 -3.6496 -0.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 -0.2943 0.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6981 -5.4029 -1.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6471 4.0569 1.2366 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1228 -4.1639 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9195 0.4902 -0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3259 4.0267 -0.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2481 4.3675 -1.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4883 -0.9475 2.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0385 -1.0807 -0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3476 -1.8545 -0.0876 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1099 1.8413 0.5216 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7488 0.8982 -0.6107 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5841 -3.1894 -0.7941 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0297 -0.2249 0.1224 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5992 -4.2537 -0.3101 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8687 -1.4682 -0.1094 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1642 -3.7228 -0.3470 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8533 1.7491 1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 3.2544 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -4.7250 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 0.5596 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 0.1129 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 1.8763 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6404 0.9864 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 2.7523 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 2.3011 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 3.2011 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9557 1.3329 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7951 2.6184 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 0.6993 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7700 0.1672 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0670 0.6326 -1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0292 -0.4316 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3261 0.0336 -1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8072 -0.4984 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6309 -0.8382 3.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6697 -1.9601 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0664 1.3872 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5287 -3.0675 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7393 -0.9834 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 -4.5666 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5604 -1.2524 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 -3.5029 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 1.9588 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 2.4024 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6547 3.6956 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3853 3.2656 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 -4.9276 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 -5.6657 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3616 1.9233 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5527 -0.2368 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -3.7459 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4517 -5.1387 -2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8697 4.9519 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 -4.8155 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 -0.9037 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 2.2184 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6232 3.2620 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4608 4.5392 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1246 0.2496 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7074 1.0371 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9214 -0.0127 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4297 -1.0348 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7003 -1.3985 3.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1539 -1.3003 4.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4524 0.2077 3.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 17 1 0 0 0 0 4 56 1 0 0 0 0 5 18 1 0 0 0 0 5 57 1 0 0 0 0 6 19 1 0 0 0 0 6 58 1 0 0 0 0 7 22 1 0 0 0 0 7 27 1 0 0 0 0 8 21 1 0 0 0 0 8 59 1 0 0 0 0 9 25 1 0 0 0 0 9 60 1 0 0 0 0 10 26 1 0 0 0 0 10 61 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 12 31 1 0 0 0 0 12 65 1 0 0 0 0 13 33 2 0 0 0 0 14 39 1 0 0 0 0 14 42 1 0 0 0 0 15 41 1 0 0 0 0 15 69 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 64 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 66 1 0 0 0 0 38 40 2 0 0 0 0 38 67 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 68 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,19,21-26,28-31,33-36H,8-10H2,1H3/t19-,21-,22+,23-,24+,25-,26+,27-/m1/s1

4.3 InChlKey

GYQQQCVFOLKXGH-LDSFXQROSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)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 -9.63081 -0.505478 0 0
M  V30 2 O -8.76478 -0.0054781 0 0
M  V30 3 C -8.76478 0.994522 0 0
M  V30 4 C -9.63081 1.49452 0 0
M  V30 5 C -9.63081 2.49452 0 0
M  V30 6 C -8.76478 2.99452 0 0
M  V30 7 C -7.89876 2.49452 0 0
M  V30 8 C -7.89876 1.49452 0 0
M  V30 9 C -7.03273 2.99452 0 0
M  V30 10 C -7.03273 3.99452 0 0
M  V30 11 C -6.16671 4.49452 0 0
M  V30 12 O -6.16671 5.49452 0 0
M  V30 13 C -5.30068 3.99452 0 0
M  V30 14 C -4.43466 4.49452 0 0
M  V30 15 C -3.56863 3.99452 0 0
M  V30 16 C -3.56863 2.99452 0 0
M  V30 17 C -4.43466 2.49452 0 0
M  V30 18 C -5.30068 2.99452 0 0
M  V30 19 O -6.16671 2.49452 0 0
M  V30 20 O -2.7026 2.49452 0 0
M  V30 21 C -2.7026 1.49452 0 0
M  V30 22 C -1.83658 0.994522 0 0
M  V30 23 C -1.83658 -0.0054781 0 0
M  V30 24 C -2.7026 -0.505478 0 0
M  V30 25 C -3.56863 -0.0054781 0 0
M  V30 26 O -3.56863 0.994522 0 0
M  V30 27 C -4.43466 -0.505478 0 0
M  V30 28 O -4.43466 -1.50548 0 0
M  V30 29 O -2.7026 -1.50548 0 0
M  V30 30 O -0.970554 -0.505478 0 0
M  V30 31 O -0.970554 1.49452 0 0
M  V30 32 C -0.104528 0.994522 0 0
M  V30 33 C 0.809017 1.40126 0 0
M  V30 34 C 1.47815 0.658114 0 0
M  V30 35 C 0.978148 -0.207912 0 0
M  V30 36 O 0 -0 0 0
M  V30 37 C 2.39169 0.251377 0 0
M  V30 38 O 2.49622 -0.743145 0 0
M  V30 39 O 2.28716 1.2459 0 0
M  V30 40 O 1.01693 2.37941 0 0
M  V30 41 O -4.43466 5.49452 0 0
M  V30 42 O -10.4968 0.994522 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 42
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 19
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 2 11 12
M  V30 15 1 11 13
M  V30 16 1 13 18
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 41
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 16 20
M  V30 23 2 17 18
M  V30 24 1 18 19
M  V30 25 1 20 21
M  V30 26 1 21 26
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 22 31
M  V30 30 1 23 24
M  V30 31 1 23 30
M  V30 32 1 24 25
M  V30 33 1 24 29
M  V30 34 1 25 26
M  V30 35 1 25 27
M  V30 36 1 27 28
M  V30 37 1 31 32
M  V30 38 1 32 36
M  V30 39 1 32 33
M  V30 40 1 33 34
M  V30 41 1 33 40
M  V30 42 1 34 35
M  V30 43 1 34 37
M  V30 44 1 34 39
M  V30 45 1 35 36
M  V30 46 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