CAS号:6817-41-0-异莲心碱 - Isoliensinine-科华智慧

1. 主信息

英文名:	Isoliensinine
中文名:	异莲心碱
CAS编号:	6817-41-0
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)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC
来源：	莲
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	isoliensinine

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≥97%	480	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 87 92 0 1 0 0 0 0 0999 V2000 0.3091 -1.6084 2.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 -3.1991 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2363 -3.2745 -1.9028 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 -1.7068 -3.2423 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 -0.4711 4.5213 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0471 3.1608 -3.5654 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6690 -0.7352 0.5411 N 0 0 1 0 0 0 0 0 0 0 0 0 4.3700 2.6702 0.6629 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.4862 -0.5314 1.4208 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5247 2.2053 -0.4701 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2169 -1.2521 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 0.7357 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7161 -2.0881 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5055 -2.3109 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 2.0496 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2304 -2.0990 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5651 0.5429 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 2.4479 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 -0.0543 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2154 0.9826 1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 -1.1210 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9259 -0.4675 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6665 1.6706 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 4.1304 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 -2.7334 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 0.1605 -1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 1.5607 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 -1.4042 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 -1.7684 1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 -2.5669 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -1.1794 -2.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0673 -1.9642 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 0.3772 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 -0.3456 2.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 2.2410 2.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9355 2.0505 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 1.6087 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 0.2248 3.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 1.5181 3.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6472 2.5884 -1.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 2.1466 -1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3284 2.6365 -2.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1607 -3.9984 -1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2155 -4.0073 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 3.1783 -3.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7095 -0.9264 2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7756 2.7862 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6172 -2.2113 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7543 -2.8464 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5281 -1.6223 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5455 -3.3338 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 2.4412 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2359 2.2744 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5656 0.0952 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 0.3183 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 2.1838 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 3.5136 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3902 1.2022 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0683 1.5145 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 -0.5201 2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9745 0.5591 1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0717 -1.1484 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7789 -0.5798 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1085 4.4525 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0231 4.4910 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 4.6417 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 -3.3527 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 0.7657 -2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 -1.9607 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -0.0637 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 3.2517 2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9671 2.0337 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7645 1.2668 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5784 1.9756 4.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4537 2.9708 -2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2515 2.1594 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 -1.0204 -3.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 -4.8459 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 -3.3961 -2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 -4.4165 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2095 -5.0310 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9595 -4.0704 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2233 -3.6111 -1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 0.0815 5.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 3.8113 -3.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 2.1650 -4.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 3.6267 -4.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 34 1 0 0 0 0 2 30 1 0 0 0 0 2 43 1 0 0 0 0 3 32 1 0 0 0 0 3 44 1 0 0 0 0 4 31 1 0 0 0 0 4 77 1 0 0 0 0 5 38 1 0 0 0 0 5 84 1 0 0 0 0 6 42 1 0 0 0 0 6 45 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 47 1 0 0 0 0 11 16 1 0 0 0 0 11 21 2 0 0 0 0 12 19 1 0 0 0 0 12 26 2 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 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 25 2 0 0 0 0 17 19 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 23 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 28 2 0 0 0 0 20 27 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 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 33 2 0 0 0 0 23 35 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 30 1 0 0 0 0 25 67 1 0 0 0 0 26 31 1 0 0 0 0 26 68 1 0 0 0 0 27 36 2 0 0 0 0 27 37 1 0 0 0 0 28 32 1 0 0 0 0 28 69 1 0 0 0 0 29 30 2 0 0 0 0 31 32 2 0 0 0 0 33 34 1 0 0 0 0 33 70 1 0 0 0 0 34 38 2 0 0 0 0 35 39 2 0 0 0 0 35 71 1 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 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 45 87 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R)-1-[[4-hydroxy-3-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

4.2 InChl

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

4.3 InChlKey

AJPXZTKPPINUKN-FIRIVFDPSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)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 3.55271e-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 5.32907e-15 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 C 10.3923 1 0 0
M  V30 21 O 2.59808 -1.5 0 0
M  V30 22 C 2.59808 -0.5 0 0
M  V30 23 C 3.4641 2.66454e-15 0 0
M  V30 24 C 3.4641 1 0 0
M  V30 25 C 2.59808 1.5 0 0
M  V30 26 C 1.73205 1 0 0
M  V30 27 C 1.73205 2.10942e-15 0 0
M  V30 28 C 0.866025 1.5 0 0
M  V30 29 C 0 1 0 0
M  V30 30 C -0.866025 1.5 0 0
M  V30 31 C -0.866025 2.5 0 0
M  V30 32 C -1.73205 3 0 0
M  V30 33 C -2.59808 2.5 0 0
M  V30 34 C -2.59808 1.5 0 0
M  V30 35 C -1.73205 1 0 0
M  V30 36 C -1.73205 4.44089e-16 0 0
M  V30 37 C -0.866025 -0.5 0 0
M  V30 38 N 0 -0 0 0
M  V30 39 C 0.866025 -0.5 0 0
M  V30 40 O -3.4641 3 0 0
M  V30 41 C -4.33013 2.5 0 0
M  V30 42 O -1.73205 4 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 21
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 19 20
M  V30 25 1 21 22
M  V30 26 1 22 27
M  V30 27 2 22 23
M  V30 28 1 23 24
M  V30 29 1 23 43
M  V30 30 2 24 25
M  V30 31 1 25 26
M  V30 32 2 26 27
M  V30 33 1 26 28
M  V30 34 1 28 29
M  V30 35 1 29 38
M  V30 36 1 29 30
M  V30 37 1 30 35
M  V30 38 2 30 31
M  V30 39 1 31 32
M  V30 40 2 32 33
M  V30 41 1 32 42
M  V30 42 1 33 34
M  V30 43 1 33 40
M  V30 44 2 34 35
M  V30 45 1 35 36
M  V30 46 1 36 37
M  V30 47 1 37 38
M  V30 48 1 38 39
M  V30 49 1 40 41
M  V30 50 1 44 45
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
冬瓜皮	Chinese Waxgourd Peel	Exocarpium Benincasae
浮萍	all-grass of Common Ducksmeat	Herba Spirodelae
甘草	Root of Ural Licorice	Radix Glycyrrhizae
荷梗	Hindu Lotus Petiole	Nelumbo nucifera
荷花	Flos Nelumbinis Immaturus	-
荷叶	Lotus leaf	Folium Nelumbinis
荷叶蒂	Hindu Lotus Leaf-base	Nelumbo nucifera
蒺藜	Puncturevine Caltrop Fruit	Fructus Tribuli
急性子	seed of Garden Balsam	Semen Impatientis
积雪草	Asiatic Pennywort Herb	herba centellae

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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