CAS号:2292-16-2-甲基莲心碱 - Neferine-科华智慧

1. 主信息

英文名:	Neferine
中文名:	甲基莲心碱
CAS编号:	2292-16-2
化学分子式：	C₃₈H₄₄N₂O₆
化学分子量：	624.8 g/mol
SMILES：	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)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：	neferine

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%	450	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 90 95 0 1 0 0 0 0 0999 V2000 0.6195 0.4870 -2.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 2.8934 -1.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 2.4256 1.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8910 2.3960 -0.4419 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 -1.7564 -3.5013 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6780 -2.5477 0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0221 -3.6815 0.7874 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.6828 2.6100 0.2471 N 0 0 1 0 0 0 0 0 0 0 0 0 3.6803 -2.4656 1.5741 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8023 1.4924 -0.1602 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3564 1.8854 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 -1.1657 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0452 3.4706 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3850 -3.6305 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7231 4.0845 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8374 3.0986 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 -2.4715 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 -2.3454 1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1474 -1.1731 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8759 0.3781 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 1.0168 -1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5425 -2.1861 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0114 0.0609 1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 -4.9048 1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1698 3.3726 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 3.4260 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6684 0.0304 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1518 -0.3990 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1773 1.3484 -1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 2.5521 -0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 1.2536 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3673 1.2394 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -0.9116 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -3.3118 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 -0.7829 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2006 -1.5191 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2767 0.0054 1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4138 -1.8886 -2.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -3.1631 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3876 -2.2428 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4637 -0.7185 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5191 -1.8426 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0728 4.1443 -0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1383 2.8312 2.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7223 2.2921 -1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6657 -3.6864 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 -2.5746 2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1859 1.0873 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 2.8949 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7329 4.2702 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6121 -4.5560 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1256 -3.5334 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9227 4.9225 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 4.4876 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8403 -2.6260 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5342 -2.4347 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 -3.2156 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8344 -1.5060 2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 -0.3272 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 0.7530 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 0.0819 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 0.0934 2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 -4.9179 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 -5.7884 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8425 -5.0324 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3651 3.8140 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7647 2.7281 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8371 4.1779 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1591 4.3835 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3119 -0.0472 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -0.0290 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 -4.3118 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3256 -1.8381 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2460 0.8758 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3044 -4.0484 -2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3615 -3.1048 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3416 -0.4024 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1315 4.2464 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 4.9852 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 4.1678 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7805 3.7848 3.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 2.9709 2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1392 2.0928 3.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1688 1.9062 -2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0436 3.3068 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6299 1.7148 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 -2.6401 -3.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9684 -4.4522 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4743 -3.4030 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6677 -4.1267 -0.3905 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 87 1 0 0 0 0 6 42 1 0 0 0 0 6 46 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 13 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 47 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 48 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 23 2 0 0 0 0 13 15 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 17 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 26 2 0 0 0 0 17 19 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 22 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 27 2 0 0 0 0 20 28 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 29 1 0 0 0 0 21 61 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 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 30 1 0 0 0 0 26 69 1 0 0 0 0 27 32 1 0 0 0 0 27 70 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 71 1 0 0 0 0 34 39 2 0 0 0 0 34 72 1 0 0 0 0 35 38 2 0 0 0 0 36 40 1 0 0 0 0 36 73 1 0 0 0 0 37 41 2 0 0 0 0 37 74 1 0 0 0 0 38 39 1 0 0 0 0 39 75 1 0 0 0 0 40 42 2 0 0 0 0 40 76 1 0 0 0 0 41 42 1 0 0 0 0 41 77 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 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 46 88 1 0 0 0 0 46 89 1 0 0 0 0 46 90 1 0 0 0 0

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

4.2 InChl

InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1

4.3 InChlKey

MIBATSHDJRIUJK-ROJLCIKYSA-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)OC)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)OC)O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 51 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 -6.66134e-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 -1.11022e-14 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 -2.22045e-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 -2.33147e-15 0 0
M  V30 28 C -0.866025 -1.5 0 0
M  V30 29 C 7.77156e-16 -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 -0 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 C 2.59808 -4.5 0 0
M  V30 44 O -4.33013 0.5 0 0
M  V30 45 O -2.59808 3.5 0 0
M  V30 46 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 45
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 44
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 42 43
M  V30 51 1 45 46
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
莲子心	Lotus Plumule	Plumula Nelumbinis

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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