CAS号:524-17-4-蝙蝠葛碱 - Dauricine-科华智慧

1. 主信息

英文名:	Dauricine
中文名:	蝙蝠葛碱
CAS编号:	524-17-4
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)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC
来源：	蝙蝠葛
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-2-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenol dauricine dauricine monohydrochloride

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%	410	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 -0.0658 -3.0132 0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6114 -2.1078 -1.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4662 -3.9017 -1.9903 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8305 -3.4902 0.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2656 1.9223 -2.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2727 3.7973 -2.6441 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 -0.2790 1.6017 N 0 0 1 0 0 0 0 0 0 0 0 0 3.4274 2.8084 1.7963 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.0405 -0.6216 1.9086 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3319 2.1782 0.7968 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3571 -1.5039 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1944 0.6576 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1663 -1.3812 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2283 1.9636 2.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5237 -1.6722 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5348 0.6668 2.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0684 -2.0017 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 -0.0593 1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2536 0.6936 2.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 2.8258 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 -1.8787 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1928 0.1147 2.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9706 -0.0601 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9214 4.1235 2.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 1.5117 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4191 -2.7908 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 2.5856 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2065 -1.4495 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3747 -2.6785 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -1.4459 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0762 -3.1266 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 -2.1392 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2505 1.3370 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2633 2.4524 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 3.4943 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3342 1.4566 -1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2686 2.1059 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 2.1411 -1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 3.2714 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 1.2338 -2.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2652 3.2184 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 3.0436 -1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 -4.2124 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0584 -2.2704 -2.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8303 -3.2274 -3.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6843 -4.2926 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 -1.1880 2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3754 2.3657 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2129 -1.1047 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1685 -2.2807 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 2.4745 3.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 1.7535 3.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6198 -0.8063 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0507 -2.5137 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 0.0384 3.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 0.8726 2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6520 1.2921 2.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2169 0.5005 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2556 3.9042 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7435 2.4498 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4469 -1.5499 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7482 0.9885 3.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2410 -0.6977 3.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2185 0.4039 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6826 0.4604 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 4.5869 2.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8977 4.0543 2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0103 4.8191 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 -3.1544 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -1.9954 2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 0.6237 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0480 2.6108 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 4.3884 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 0.7542 -2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4215 4.0059 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 0.3545 -2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 3.9494 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -4.3721 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 -5.0721 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 -4.1223 1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7756 -2.8269 -3.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8845 -1.2954 -3.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 -2.8371 -2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5611 -2.6464 -3.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 -3.9793 -3.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -2.5721 -2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 -4.0979 2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7354 -4.1008 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4650 -5.3437 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0413 4.3928 -2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 43 1 0 0 0 0 2 30 1 0 0 0 0 2 44 1 0 0 0 0 3 31 1 0 0 0 0 3 45 1 0 0 0 0 4 32 1 0 0 0 0 4 46 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 42 1 0 0 0 0 6 90 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 14 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 47 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 48 1 0 0 0 0 11 17 1 0 0 0 0 11 21 2 0 0 0 0 12 18 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 16 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 17 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 18 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 26 2 0 0 0 0 18 28 2 0 0 0 0 19 25 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 27 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 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 30 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 33 2 0 0 0 0 25 34 1 0 0 0 0 26 31 1 0 0 0 0 26 69 1 0 0 0 0 27 35 2 0 0 0 0 27 36 1 0 0 0 0 28 32 1 0 0 0 0 28 70 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 33 37 1 0 0 0 0 33 71 1 0 0 0 0 34 41 2 0 0 0 0 34 72 1 0 0 0 0 35 39 1 0 0 0 0 35 73 1 0 0 0 0 36 40 2 0 0 0 0 36 74 1 0 0 0 0 37 42 2 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 75 1 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 87 1 0 0 0 0 46 88 1 0 0 0 0 46 89 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-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol

4.2 InChl

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

4.3 InChlKey

AQASRZOCERRGBL-ROJLCIKYSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)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 4.33013 -1.5 0 0
M  V30 2 N 5.19615 -1 0 0
M  V30 3 C 5.19615 -2.22045e-15 0 0
M  V30 4 C 6.06218 0.5 0 0
M  V30 5 C 6.9282 -5.32907e-15 0 0
M  V30 6 C 7.79423 0.5 0 0
M  V30 7 C 8.66025 -6.66134e-15 0 0
M  V30 8 C 8.66025 -1 0 0
M  V30 9 C 7.79423 -1.5 0 0
M  V30 10 C 6.9282 -1 0 0
M  V30 11 C 6.06218 -1.5 0 0
M  V30 12 C 6.06218 -2.5 0 0
M  V30 13 C 5.19615 -3 0 0
M  V30 14 C 5.19615 -4 0 0
M  V30 15 C 4.33013 -4.5 0 0
M  V30 16 C 3.4641 -4 0 0
M  V30 17 C 3.4641 -3 0 0
M  V30 18 C 4.33013 -2.5 0 0
M  V30 19 O 2.59808 -4.5 0 0
M  V30 20 C 1.73205 -4 0 0
M  V30 21 C 0.866025 -4.5 0 0
M  V30 22 C -1.11022e-15 -4 0 0
M  V30 23 C -8.88178e-16 -3 0 0
M  V30 24 C 0.866025 -2.5 0 0
M  V30 25 C 1.73205 -3 0 0
M  V30 26 C 0.866025 -1.5 0 0
M  V30 27 C -1.11022e-16 -1 0 0
M  V30 28 C -0.866025 -1.5 0 0
M  V30 29 C -0.866025 -2.5 0 0
M  V30 30 C -1.73205 -3 0 0
M  V30 31 C -2.59808 -2.5 0 0
M  V30 32 C -2.59808 -1.5 0 0
M  V30 33 C -1.73205 -1 0 0
M  V30 34 C -1.73205 -0 0 0
M  V30 35 C -0.866025 0.5 0 0
M  V30 36 N 0 0 0 0
M  V30 37 C 0.866025 0.5 0 0
M  V30 38 O -3.4641 -3 0 0
M  V30 39 C -4.33013 -2.5 0 0
M  V30 40 O -1.73205 -4 0 0
M  V30 41 C -2.59808 -4.5 0 0
M  V30 42 O 0.866025 -5.5 0 0
M  V30 43 O 9.52628 -1.5 0 0
M  V30 44 C 10.3923 -1 0 0
M  V30 45 O 9.52628 0.5 0 0
M  V30 46 C 9.52628 1.5 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 43
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 20 25
M  V30 26 2 20 21
M  V30 27 1 21 22
M  V30 28 1 21 42
M  V30 29 2 22 23
M  V30 30 1 23 24
M  V30 31 2 24 25
M  V30 32 1 24 26
M  V30 33 1 26 27
M  V30 34 1 27 36
M  V30 35 1 27 28
M  V30 36 1 28 33
M  V30 37 2 28 29
M  V30 38 1 29 30
M  V30 39 2 30 31
M  V30 40 1 30 40
M  V30 41 1 31 32
M  V30 42 1 31 38
M  V30 43 2 32 33
M  V30 44 1 33 34
M  V30 45 1 34 35
M  V30 46 1 35 36
M  V30 47 1 36 37
M  V30 48 1 38 39
M  V30 49 1 40 41
M  V30 50 1 43 44
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
白头翁	Root of Chinese Pulsatilla	Radix Pulsatillae
北豆根	Chinese Cinquefoil	Rhizoma Menispermi
草苁蓉	Boschniakia Rossica Herba	-
穿心莲	all-grass of Common Androgrphis	Herba andrographitis
黄柏	Amur Corktree Equivalent plant: Phellodendron chin	Phellodendron amurense
黄柏	Phellodendron bark	Cortex Phellodendri
木通	Akebia, Clematis stem	Caulis Aristolochiae seu Clematis
人参	Ginseng	Radix Ginseng
肉苁蓉	Desertliving Cistanche	Herba Cistanches

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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