CAS号:70553-76-3-蝙蝠葛苏林碱 - Daurisoline-科华智慧

1. 主信息

英文名:	Daurisoline
中文名:	蝙蝠葛苏林碱
CAS编号:	70553-76-3
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)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC)OC
来源：	-
结构类型：	-
其它名称或标识：	daurisoline

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%	560	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 6.2370 2.4256 1.3608 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 3.5658 2.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4165 4.5902 0.3401 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 -3.8315 1.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8217 4.1392 1.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -6.1825 1.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 0.3322 -2.9935 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.7956 -1.5233 -0.9844 N 0 0 1 0 0 0 0 0 0 0 0 0 3.7171 0.4841 -2.4063 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1035 -0.5916 -0.0661 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7662 1.3143 -1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7283 0.7913 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5398 1.5387 -2.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2538 -1.4673 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 1.7996 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8460 -0.0762 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 1.9388 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0453 1.0218 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -0.9240 -2.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0118 -1.2298 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9840 1.5123 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 -0.0133 -4.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3867 -1.3281 -2.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9934 1.8545 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -1.6893 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2891 -2.5418 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 2.6773 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5986 2.3057 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 2.2625 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8847 2.8370 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 3.1258 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8583 3.3510 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 -2.5829 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -2.4875 -1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7193 -1.6070 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 -3.7218 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 -3.8040 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 -3.1214 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 -3.2036 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 -2.3231 1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 -4.9427 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 -4.9838 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5886 1.4532 2.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6932 4.1199 2.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7552 4.7357 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3644 1.0049 -3.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 -0.4592 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 1.4012 -3.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0155 2.4066 -3.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5209 -1.7982 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7367 -2.1915 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 0.9789 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 2.7169 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8963 0.1258 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8726 -0.0624 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3724 -1.4976 -3.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3136 -0.8734 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -0.5630 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0016 -1.3640 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9029 1.0848 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9505 -0.9532 -4.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 0.7703 -5.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 -0.1632 -4.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 -2.0453 -3.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 -0.3186 -2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 -1.5188 -2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 1.6820 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7407 3.1107 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6120 2.4240 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.6613 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 -2.5759 -2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5484 -1.0185 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0805 -3.7116 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 -3.8323 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 -2.2602 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 -5.8546 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 3.7998 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6691 0.4609 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8506 1.4369 3.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5608 1.7257 2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 4.8536 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 3.3388 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 4.6594 3.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0400 5.7811 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4560 4.1249 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8274 4.5472 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9507 -6.8866 0.9685 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 32 1 0 0 0 0 3 45 1 0 0 0 0 4 37 1 0 0 0 0 4 38 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 87 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 23 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 46 1 0 0 0 0 10 12 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 18 1 0 0 0 0 12 24 2 0 0 0 0 13 15 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 18 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 27 2 0 0 0 0 18 28 2 0 0 0 0 19 25 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 26 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 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 31 1 0 0 0 0 24 67 1 0 0 0 0 25 34 2 0 0 0 0 25 35 1 0 0 0 0 26 33 2 0 0 0 0 26 36 1 0 0 0 0 27 30 1 0 0 0 0 27 68 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 37 1 0 0 0 0 33 70 1 0 0 0 0 34 39 1 0 0 0 0 34 71 1 0 0 0 0 35 40 2 0 0 0 0 35 72 1 0 0 0 0 36 41 2 0 0 0 0 36 73 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 74 1 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 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]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(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)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

BURJAQFYNVMZDV-FIRIVFDPSA-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)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)O)O)OC)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 4.33013 -1.5 0 0
M  V30 2 N 5.19615 -1 0 0
M  V30 3 C 5.19615 -8.88178e-15 0 0
M  V30 4 C 6.06218 0.5 0 0
M  V30 5 C 6.9282 -1.46549e-14 0 0
M  V30 6 C 7.79423 0.5 0 0
M  V30 7 C 8.66025 -1.95399e-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 -5.32907e-15 -4 0 0
M  V30 23 C -3.55271e-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 -1.33227e-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 2.55351e-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 C 10.3923 -1 0 0
M  V30 44 O 9.52628 0.5 0 0
M  V30 45 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 44
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 42 43
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
北豆根	Chinese Cinquefoil	Rhizoma Menispermi
蝙蝠葛根	Asiatic Moonseed Root	Menispermum dauricum

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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