CAS号:2586-96-1-莲心碱 - Liensinine-科华智慧

1. 主信息

英文名:	Liensinine
中文名:	莲心碱
CAS编号:	2586-96-1
化学分子式：	C₃₇H₄₂N₂O₆
化学分子量：	610.7 g/mol
SMILES：	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC
来源：	莲子心
结构类型：	-
其它名称或标识：	liensinine

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≥98%	468	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	1680	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 87 92 0 1 0 0 0 0 0999 V2000 -0.1244 0.8451 2.3919 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 3.0592 0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 2.5367 -2.5131 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2124 3.6199 -0.7245 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -1.0331 4.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9314 -1.9918 -4.4926 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3172 -2.8233 -0.0798 N 0 0 1 0 0 0 0 0 0 0 0 0 5.7637 0.4344 0.5081 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.4928 -2.0346 -1.0351 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6105 -0.0260 1.3281 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3372 0.8076 1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6929 -0.5191 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6447 -2.2337 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8122 1.8960 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5736 2.3913 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5006 -0.8565 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 1.9594 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 -2.3752 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6511 0.0387 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3187 -1.4939 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 0.4642 1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5739 -2.0170 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 0.3449 -1.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4737 -4.2154 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0411 -0.0447 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 2.6976 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8044 1.4304 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9502 -1.6262 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9962 1.2127 1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9818 2.3237 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 1.7285 -1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 2.2717 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 -0.7502 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 -2.9493 1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6408 -0.4157 2.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9428 -1.8487 -1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 -1.5267 -0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 -1.3479 3.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 -2.6148 2.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6005 -1.9718 -2.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2729 -1.6498 -2.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 -1.8723 -3.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0811 4.1825 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4654 1.9003 -3.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1741 4.0930 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 -2.3163 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8764 0.0397 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2341 -2.8594 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1998 -2.1666 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6924 2.1988 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8916 2.3720 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 3.4854 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 1.9999 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0433 -0.9389 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4998 -0.4228 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 -1.8779 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 -3.4406 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5154 -1.9120 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 -2.1391 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 -0.3869 2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2667 -0.1220 -2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5113 -4.7263 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9939 -4.2858 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0462 -4.7865 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 0.2683 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 0.3411 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0864 -1.1367 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1971 3.5605 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5447 1.7926 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9387 -0.0271 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0807 -3.9448 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9862 -1.9421 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 -1.3892 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 -3.3514 3.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3828 -2.1476 -3.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 -1.5780 -2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0749 4.6420 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 3.8793 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6146 4.9414 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 1.3547 -2.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9811 1.2721 -4.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 2.6927 -3.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1722 5.1864 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8969 3.8313 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1865 3.7629 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 -1.7995 5.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7407 -2.1419 -5.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 35 1 0 0 0 0 2 30 1 0 0 0 0 2 43 1 0 0 0 0 3 31 1 0 0 0 0 3 44 1 0 0 0 0 4 32 1 0 0 0 0 4 45 1 0 0 0 0 5 38 1 0 0 0 0 5 86 1 0 0 0 0 6 42 1 0 0 0 0 6 87 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 47 1 0 0 0 0 11 17 1 0 0 0 0 11 21 2 0 0 0 0 12 19 1 0 0 0 0 12 23 2 0 0 0 0 13 16 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 17 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 19 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 26 2 0 0 0 0 18 22 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 27 2 0 0 0 0 20 28 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 29 1 0 0 0 0 21 60 1 0 0 0 0 22 33 2 0 0 0 0 22 34 1 0 0 0 0 23 31 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 30 1 0 0 0 0 26 68 1 0 0 0 0 27 32 1 0 0 0 0 27 69 1 0 0 0 0 28 36 2 0 0 0 0 28 37 1 0 0 0 0 29 30 2 0 0 0 0 31 32 2 0 0 0 0 33 35 1 0 0 0 0 33 70 1 0 0 0 0 34 39 2 0 0 0 0 34 71 1 0 0 0 0 35 38 2 0 0 0 0 36 40 1 0 0 0 0 36 72 1 0 0 0 0 37 41 2 0 0 0 0 37 73 1 0 0 0 0 38 39 1 0 0 0 0 39 74 1 0 0 0 0 40 42 2 0 0 0 0 40 75 1 0 0 0 0 41 42 1 0 0 0 0 41 76 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 44 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol

4.2 InChl

InChI=1S/C37H42N2O6/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1

4.3 InChlKey

XCUCMLUTCAKSOZ-FIRIVFDPSA-N

4.4 Canonical SMILES

CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC

4.5 lsomeric SMILES

CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 50 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.79423 -1.5 0 0
M  V30 2 N 6.9282 -2 0 0
M  V30 3 C 6.9282 -3 0 0
M  V30 4 C 6.06218 -3.5 0 0
M  V30 5 C 5.19615 -3 0 0
M  V30 6 C 4.33013 -3.5 0 0
M  V30 7 C 3.4641 -3 0 0
M  V30 8 C 3.4641 -2 0 0
M  V30 9 C 4.33013 -1.5 0 0
M  V30 10 C 5.19615 -2 0 0
M  V30 11 C 6.06218 -1.5 0 0
M  V30 12 C 6.06218 -0.5 0 0
M  V30 13 C 6.9282 -1.77636e-15 0 0
M  V30 14 C 6.9282 1 0 0
M  V30 15 C 7.79423 1.5 0 0
M  V30 16 C 8.66025 1 0 0
M  V30 17 C 8.66025 4.44089e-16 0 0
M  V30 18 C 7.79423 -0.5 0 0
M  V30 19 O 9.52628 1.5 0 0
M  V30 20 O 2.59808 -1.5 0 0
M  V30 21 C 2.59808 -0.5 0 0
M  V30 22 C 3.4641 -1.77636e-15 0 0
M  V30 23 C 3.4641 1 0 0
M  V30 24 C 2.59808 1.5 0 0
M  V30 25 C 1.73205 1 0 0
M  V30 26 C 1.73205 -4.44089e-16 0 0
M  V30 27 C 0.866025 1.5 0 0
M  V30 28 C 4.44089e-16 1 0 0
M  V30 29 C -0.866025 1.5 0 0
M  V30 30 C -0.866025 2.5 0 0
M  V30 31 C -1.73205 3 0 0
M  V30 32 C -2.59808 2.5 0 0
M  V30 33 C -2.59808 1.5 0 0
M  V30 34 C -1.73205 1 0 0
M  V30 35 C -1.73205 2.33147e-15 0 0
M  V30 36 C -0.866025 -0.5 0 0
M  V30 37 N 0 -0 0 0
M  V30 38 C 0.866025 -0.5 0 0
M  V30 39 O -3.4641 3 0 0
M  V30 40 C -4.33013 2.5 0 0
M  V30 41 O -1.73205 4 0 0
M  V30 42 C -2.59808 4.5 0 0
M  V30 43 O 4.33013 -0.5 0 0
M  V30 44 O 2.59808 -3.5 0 0
M  V30 45 C 2.59808 -4.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 1 2 3
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 7
M  V30 9 2 7 8
M  V30 10 1 7 44
M  V30 11 1 8 9
M  V30 12 1 8 20
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 18
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 16 19
M  V30 23 2 17 18
M  V30 24 1 20 21
M  V30 25 1 21 26
M  V30 26 2 21 22
M  V30 27 1 22 23
M  V30 28 1 22 43
M  V30 29 2 23 24
M  V30 30 1 24 25
M  V30 31 2 25 26
M  V30 32 1 25 27
M  V30 33 1 27 28
M  V30 34 1 28 37
M  V30 35 1 28 29
M  V30 36 1 29 34
M  V30 37 2 29 30
M  V30 38 1 30 31
M  V30 39 2 31 32
M  V30 40 1 31 41
M  V30 41 1 32 33
M  V30 42 1 32 39
M  V30 43 2 33 34
M  V30 44 1 34 35
M  V30 45 1 35 36
M  V30 46 1 36 37
M  V30 47 1 37 38
M  V30 48 1 39 40
M  V30 49 1 41 42
M  V30 50 1 44 45
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
粉萆薢	Dioscoreae Hypoglaucae Rhizoma	-
浮萍	all-grass of Common Ducksmeat	Herba Spirodelae
荷梗	Hindu Lotus Petiole	Nelumbo nucifera
荷花	Flos Nelumbinis Immaturus	-
荷叶	Lotus leaf	Folium Nelumbinis
黄精	Rhizome of Fragrant Solomonseal	Rhizoma Polygoti
黄连	rhizome of Chinese Goldthread	Rhizoma Coptidis
黄芪	root of Membranous Milkvetch	Radix Astragali
蒺藜	Puncturevine Caltrop Fruit	Fructus Tribuli
急性子	seed of Garden Balsam	Semen Impatientis

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型