CAS号:509-20-6-乌头原碱 - CID 20054813-科华智慧

1. 主信息

英文名:	CID 20054813
中文名:	乌头原碱
CAS编号:	509-20-6
化学分子式：	C₂₅H₄₁NO₉
化学分子量：	499.6 g/mol
SMILES：	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC
来源：	-
结构类型：	-
其它名称或标识：	aconine

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 76 81 0 1 0 0 0 0 0999 V2000 1.9880 2.7546 -0.5604 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5430 2.7669 -0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 -2.8286 0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4155 -1.9321 -0.9784 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2574 1.0500 -1.7151 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 1.1862 2.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7985 -0.3529 1.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8513 -1.9484 0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0428 0.8108 -0.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 -0.2633 1.5532 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3655 -0.7236 -0.7151 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4025 0.3562 -1.2197 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0040 -0.7252 -1.5065 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1237 -0.1304 0.6970 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2697 1.3221 0.3069 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8476 0.5745 -1.5525 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7324 1.3720 -0.2252 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6991 1.6937 -0.8574 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7684 0.1241 -0.4725 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9334 -2.1789 -0.7731 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0212 -1.7730 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3488 -1.0267 -0.7449 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2661 0.0491 -1.8200 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8355 0.9884 0.8014 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5309 0.3904 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3163 -1.3170 -0.7740 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4201 -0.4342 0.6806 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3095 -2.2618 -1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 1.0879 -0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0566 0.1169 2.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 3.9366 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 -0.2448 3.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 -4.1996 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9146 0.1088 2.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1301 1.6510 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 0.2941 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7722 -0.9940 -2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 -0.6587 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 1.9779 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 1.2000 -2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1799 2.0370 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 -2.7754 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 -2.2916 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1528 -2.5583 -1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 -0.3861 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 1.7037 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4852 1.4670 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 0.0417 1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 -1.2570 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9376 -1.1253 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 -3.2793 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2008 -1.9737 -2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0632 0.9397 -2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 2.1391 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 2.7991 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 1.1860 3.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1776 -0.4289 3.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 -2.6147 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1221 0.6067 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1712 2.1260 2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2726 -2.7790 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5166 4.7613 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3078 3.8729 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 4.1939 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5522 -1.2781 3.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 -0.1552 4.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 0.4244 3.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3702 -4.3337 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8162 -4.6782 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 -4.7100 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8531 1.1985 2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9191 -0.1573 2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 -0.3801 3.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8870 2.7006 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0009 1.3779 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3737 1.5041 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 55 1 0 0 0 0 2 18 1 0 0 0 0 2 31 1 0 0 0 0 3 20 1 0 0 0 0 3 33 1 0 0 0 0 4 22 1 0 0 0 0 4 58 1 0 0 0 0 5 23 1 0 0 0 0 5 59 1 0 0 0 0 6 24 1 0 0 0 0 6 60 1 0 0 0 0 7 27 1 0 0 0 0 7 34 1 0 0 0 0 8 26 1 0 0 0 0 8 61 1 0 0 0 0 9 29 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 40 1 0 0 0 0 17 24 1 0 0 0 0 18 41 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 29 1 0 0 0 0 20 28 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol

4.2 InChl

InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18?,19-,20+,21+,22+,23-,24+,25-/m1/s1

4.3 InChlKey

SQMGCPHFHQGPIF-JIOYIOPFSA-N

4.4 Canonical SMILES

CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC

4.5 lsomeric SMILES

CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.964749 -1.41714 0 0
M  V30 2 C -1.5643 -1.47466 0 0
M  V30 3 N -1.71926 -0.89263 0 0
M  V30 4 C -2.31124 -0.781573 0 0
M  V30 5 C -1.5764 -1.1788 0 0
M  V30 6 C -1.47196 -1.98241 0 0
M  V30 7 C -0.671431 -2.41514 0 0
M  V30 8 C 0.119691 -1.84316 0 0
M  V30 9 C 0.0500523 -1.08044 0 0
M  V30 10 C -0.670427 -0.394357 0 0
M  V30 11 C -0.68706 0.702251 0 0
M  V30 12 C -1.15469 0.702251 0 0
M  V30 13 C -1.16747 -0.422301 0 0
M  V30 14 C -0.347984 0.867123 0 0
M  V30 15 C 0.339026 0.413277 0 0
M  V30 16 C 0.503898 -0.39343 0 0
M  V30 17 C 1.32207 -0.485914 0 0
M  V30 18 C 1.66286 0.263635 0 0
M  V30 19 C 1.0553 0.819366 0 0
M  V30 20 O 1.15805 1.72831 0 0
M  V30 21 C 0.894909 -0.268577 0 0
M  V30 22 C 0 0 0 0
M  V30 23 O -0.617035 -0.675274 0 0
M  V30 24 O 1.03814 -1.17202 0 0
M  V30 25 C 1.89217 -1.4997 0 0
M  V30 26 O 2.50531 0.620012 0 0
M  V30 27 O -0.486895 1.77124 0 0
M  V30 28 O -0.0307629 1.36858 0 0
M  V30 29 C 0.363346 1.11687 0 0
M  V30 30 O 0.816856 -2.16027 0 0
M  V30 31 C 1.43904 -1.71363 0 0
M  V30 32 O -2.1688 -2.46142 0 0
M  V30 33 C -1.63685 -2.7984 0 0
M  V30 34 O -2.41443 -3.02656 0 0
M  V30 35 C -2.60563 -3.81405 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 13
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 1 5 6
M  V30 8 1 5 33
M  V30 9 1 6 7
M  V30 10 1 6 32
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 8 30
M  V30 14 1 9 13
M  V30 15 1 9 16
M  V30 16 1 9 10
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 11 28
M  V30 20 1 12 13
M  V30 21 1 12 14
M  V30 22 1 14 22
M  V30 23 1 14 15
M  V30 24 1 14 27
M  V30 25 1 15 19
M  V30 26 1 15 16
M  V30 27 1 16 17
M  V30 28 1 17 18
M  V30 29 1 18 19
M  V30 30 1 18 21
M  V30 31 1 18 26
M  V30 32 1 19 20
M  V30 33 1 21 22
M  V30 34 1 21 24
M  V30 35 1 22 23
M  V30 36 1 24 25
M  V30 37 1 28 29
M  V30 38 1 30 31
M  V30 39 1 33 34
M  V30 40 1 34 35
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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