CAS号:15401-60-2-Ipecoside - Ipecoside-科华智慧

1. 主信息

英文名:	Ipecoside
中文名:	Ipecoside
CAS编号:	15401-60-2
化学分子式：	C₂₇H₃₅NO₁₂
化学分子量：	565.6 g/mol
SMILES：	CC(=O)N1CCC2=CC(=C(C=C2C1CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)O)O
来源：	合成化合物
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)	环境要求	货期	说明
科华智慧	5mg	HPLC≥95%	1200	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 75 78 0 1 0 0 0 0 0999 V2000 -2.3117 -0.1308 -0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0309 1.1887 1.8113 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3288 -0.8968 0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7325 1.0768 -2.2548 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2725 -0.3098 -2.8083 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8002 -0.6331 -0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 3.2843 -0.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5909 -1.5294 3.1203 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 -2.5071 -1.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 4.4227 1.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6745 -0.6998 2.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1921 -0.9294 0.1893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9777 -0.8971 -1.4539 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 0.8351 0.2985 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0090 0.7470 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 -0.6183 -0.1009 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2143 -0.3310 1.0590 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7281 -0.0631 1.1766 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0328 -0.6963 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 2.1535 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7213 0.0865 -0.0730 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7468 -0.3362 -2.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2664 -0.0092 -1.4979 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7935 0.0626 -1.5151 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8074 -0.8096 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1548 -0.9139 -2.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4040 -0.8943 -0.4911 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7418 -0.7198 0.8776 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3655 -0.6088 2.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 2.2393 1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6831 -0.6638 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 -1.5859 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2046 -0.8937 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 3.4252 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2523 -1.7436 1.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0736 -0.7366 1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8339 -0.8508 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 -1.8218 2.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 -1.1428 -2.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9227 4.4511 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1846 0.7727 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 1.5136 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3465 0.9453 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 -1.4229 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 -1.2489 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1738 -0.8503 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9162 1.0917 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7668 0.7534 -2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 -0.5504 -3.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 -0.9338 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1381 1.0892 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7537 -0.3873 -3.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1191 -1.9747 -2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2883 -1.9298 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9371 0.2825 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 0.2339 3.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6571 3.1602 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 -0.5868 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7979 -0.9973 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3292 -1.6478 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0342 -2.7673 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7630 1.0130 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9695 -1.2149 -2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 -2.7009 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 -1.9513 3.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1883 -0.7298 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0547 -1.3581 -2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 -0.0668 -3.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -1.6953 -3.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6353 -1.6122 2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6368 -0.7623 2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5503 -1.0052 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6828 4.7477 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 5.2672 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 4.2053 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 18 1 0 0 0 0 2 30 1 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 4 23 1 0 0 0 0 4 62 1 0 0 0 0 5 24 1 0 0 0 0 5 63 1 0 0 0 0 6 27 1 0 0 0 0 6 66 1 0 0 0 0 7 34 1 0 0 0 0 7 40 1 0 0 0 0 8 35 1 0 0 0 0 8 70 1 0 0 0 0 9 32 2 0 0 0 0 10 34 2 0 0 0 0 11 36 1 0 0 0 0 11 71 1 0 0 0 0 12 37 1 0 0 0 0 12 72 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 25 1 0 0 0 0 19 31 2 0 0 0 0 20 30 2 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 33 2 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 35 1 0 0 0 0 28 55 1 0 0 0 0 29 38 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 36 1 0 0 0 0 31 58 1 0 0 0 0 32 39 1 0 0 0 0 33 37 1 0 0 0 0 33 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

4.2 InChl

InChI=1S/C27H35NO12/c1-4-14-16(8-18-15-9-20(32)19(31)7-13(15)5-6-28(18)12(2)30)17(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)21(10-29)39-27/h4,7,9,11,14,16,18,21-24,26-27,29,31-35H,1,5-6,8,10H2,2-3H3/t14-,16+,18-,21-,22-,23+,24-,26+,27+/m1/s1

4.3 InChlKey

QISXROCIXKXUPS-OWVLCBNUSA-N

4.4 Canonical SMILES

CC(=O)N1CCC2=CC(=C(C=C2C1CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)O)O

4.5 lsomeric SMILES

CC(=O)N1CCC2=CC(=C(C=C2[C@H]1C[C@H]3[C@H]([C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 43 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.77074 3.90909 0 0
M  V30 2 C 5.9244 3.42045 0 0
M  V30 3 O 5.07806 3.90909 0 0
M  V30 4 N 5.9244 2.44318 0 0
M  V30 5 C 6.77074 1.95455 0 0
M  V30 6 C 6.77074 0.977273 0 0
M  V30 7 C 5.9244 0.488636 0 0
M  V30 8 C 5.9244 -0.488636 0 0
M  V30 9 C 5.07806 -0.977273 0 0
M  V30 10 C 4.23172 -0.488636 0 0
M  V30 11 C 4.23172 0.488636 0 0
M  V30 12 C 5.07806 0.977273 0 0
M  V30 13 C 5.07806 1.95455 0 0
M  V30 14 C 3.38537 2.93182 0 0
M  V30 15 C 2.53903 2.44318 0 0
M  V30 16 C 2.53903 1.46591 0 0
M  V30 17 C 1.69269 0.977273 0 0
M  V30 18 O 0.846343 1.46591 0 0
M  V30 19 C 0.846343 2.44318 0 0
M  V30 20 C 1.69269 2.93182 0 0
M  V30 21 C 1.69269 3.90909 0 0
M  V30 22 O 2.53903 4.39773 0 0
M  V30 23 O 0.846343 4.39773 0 0
M  V30 24 C 0.846343 5.375 0 0
M  V30 25 O 1.69269 -1.30199e-15 0 0
M  V30 26 C 0.846343 -0.488636 0 0
M  V30 27 C 0.846343 -1.46591 0 0
M  V30 28 C -3.25497e-16 -1.95455 0 0
M  V30 29 C -0.846343 -1.46591 0 0
M  V30 30 C -0.846343 -0.488636 0 0
M  V30 31 O 0 -0 0 0
M  V30 32 C -1.69269 -2.16998e-16 0 0
M  V30 33 O -1.69269 0.977273 0 0
M  V30 34 O -1.69269 -1.95455 0 0
M  V30 35 O -1.51899e-15 -2.93182 0 0
M  V30 36 O 1.69269 -1.95455 0 0
M  V30 37 C 3.38537 0.977273 0 0
M  V30 38 C 4.23172 1.46591 0 0
M  V30 39 O 3.38537 -0.977273 0 0
M  V30 40 O 5.07806 -1.95455 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 4
M  V30 4 1 4 13
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 12
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 40
M  V30 13 1 10 11
M  V30 14 1 10 39
M  V30 15 2 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 15 20
M  V30 20 1 15 16
M  V30 21 1 16 17
M  V30 22 1 16 37
M  V30 23 1 17 18
M  V30 24 1 17 25
M  V30 25 1 18 19
M  V30 26 2 19 20
M  V30 27 1 20 21
M  V30 28 2 21 22
M  V30 29 1 21 23
M  V30 30 1 23 24
M  V30 31 1 25 26
M  V30 32 1 26 31
M  V30 33 1 26 27
M  V30 34 1 27 28
M  V30 35 1 27 36
M  V30 36 1 28 29
M  V30 37 1 28 35
M  V30 38 1 29 30
M  V30 39 1 29 34
M  V30 40 1 30 31
M  V30 41 1 30 32
M  V30 42 1 32 33
M  V30 43 2 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