CAS号:21446-35-5-蝙蝠葛新林碱 - Guattegaumerine-科华智慧

1. 主信息

英文名:	Guattegaumerine
中文名:	蝙蝠葛新林碱
CAS编号:	21446-35-5
化学分子式：	C₃₆H₄₀N₂O₆
化学分子量：	596.7 g/mol
SMILES：	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC
来源：	-
结构类型：	-
其它名称或标识：	7,7'-demethyldauricine dauriciline guattegaumerine guatteguamerine guatteguamerine, (R-(R,S))-isomer

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	5mg	HPLC≥98%	1600	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 84 89 0 1 0 0 0 0 0999 V2000 1.6014 3.5945 1.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2703 0.2364 -1.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 -2.2183 1.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7963 3.0192 3.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4717 -1.9759 0.2782 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 -4.1785 -0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 0.3435 -2.1591 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.1041 1.0210 0.5671 N 0 0 1 0 0 0 0 0 0 0 0 0 6.0652 0.7549 -0.7365 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8922 -0.2312 0.5968 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8660 1.5188 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3295 -0.0869 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 1.3397 -2.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 1.7720 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7691 1.4790 -2.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7786 2.1529 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 1.8606 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3160 -0.5118 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7358 1.0270 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1635 -1.3083 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2220 0.0822 -2.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8610 1.9413 1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3359 1.8442 1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2658 -1.0901 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1834 -1.4788 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 -1.5496 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6731 2.5419 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0655 1.1241 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 2.6337 1.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 2.9255 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5839 -0.9877 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9833 0.1185 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1344 -1.4013 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1737 -2.4617 -0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 -2.5155 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.8086 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0758 -2.3063 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 -1.9994 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2895 -2.7405 1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 -1.0333 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 -3.3668 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 -3.2891 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5566 2.8083 1.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5969 1.4006 -1.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9255 1.4327 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9278 -0.5821 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1374 1.0184 -4.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7114 2.3091 -2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 1.1782 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6948 2.6759 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2207 0.5362 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 2.2444 -3.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8864 2.4703 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0506 3.0064 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5043 -0.2595 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2431 -1.0111 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1158 -1.0511 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7208 -2.2548 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7694 -0.7147 -2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8549 0.9769 -2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0874 -0.2610 -3.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7188 1.7336 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 2.7570 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3847 2.1324 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 1.3055 2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9568 -1.9552 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 2.7828 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3217 2.0154 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -0.6634 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -2.5453 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -3.0979 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -0.0588 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 -3.4941 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -0.4315 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1210 -4.1289 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6331 2.7284 3.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0189 -2.6612 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 3.4856 2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 2.1655 2.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 2.2005 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4843 2.3134 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0361 1.4422 -2.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6564 1.3245 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 -4.7808 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 43 1 0 0 0 0 2 32 1 0 0 0 0 2 44 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 29 1 0 0 0 0 4 76 1 0 0 0 0 5 31 1 0 0 0 0 5 77 1 0 0 0 0 6 42 1 0 0 0 0 6 84 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 45 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 46 1 0 0 0 0 11 17 1 0 0 0 0 11 22 2 0 0 0 0 12 19 1 0 0 0 0 12 24 2 0 0 0 0 13 15 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 16 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 17 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 19 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 27 2 0 0 0 0 18 25 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 28 2 0 0 0 0 20 26 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 29 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 31 1 0 0 0 0 24 66 1 0 0 0 0 25 33 2 0 0 0 0 25 34 1 0 0 0 0 26 35 2 0 0 0 0 26 36 1 0 0 0 0 27 30 1 0 0 0 0 27 67 1 0 0 0 0 28 32 1 0 0 0 0 28 68 1 0 0 0 0 29 30 2 0 0 0 0 31 32 2 0 0 0 0 33 37 1 0 0 0 0 33 69 1 0 0 0 0 34 41 2 0 0 0 0 34 70 1 0 0 0 0 35 39 1 0 0 0 0 35 71 1 0 0 0 0 36 40 2 0 0 0 0 36 72 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 73 1 0 0 0 0 40 74 1 0 0 0 0 41 42 1 0 0 0 0 41 75 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

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4. 国际命名与标识

4.1 IUPAC Name

(1R)-1-[[4-[2-hydroxy-5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

4.2 InChl

InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1

4.3 InChlKey

FDABVSXGAMFQQH-LOYHVIPDSA-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)O)O)O)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)O)O)O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 49 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 -1.24345e-14 0 0
M  V30 4 C 6.06218 0.5 0 0
M  V30 5 C 6.9282 -1.77636e-14 0 0
M  V30 6 C 7.79423 0.5 0 0
M  V30 7 C 8.66025 -2.22045e-14 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 -7.99361e-15 -4 0 0
M  V30 23 C -6.43929e-15 -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 -1.9984e-15 -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 3.66374e-15 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 O 0.866025 -5.5 0 0
M  V30 42 O 9.52628 -1.5 0 0
M  V30 43 O 9.52628 0.5 0 0
M  V30 44 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 43
M  V30 11 1 8 9
M  V30 12 1 8 42
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 41
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 43 44
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