CAS号:466-24-0-苯甲酰乌头原碱 - Benzoylaconine-科华智慧

1. 主信息

英文名:	Benzoylaconine
中文名:	苯甲酰乌头原碱
CAS编号:	466-24-0
化学分子式：	C₃₂H₄₅NO₁₀
化学分子量：	603.7 g/mol
SMILES：	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC
来源：	-
结构类型：	-
其它名称或标识：	benzoyl-aconine benzoylaconine benzoylaconitine

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 88 94 0 1 0 0 0 0 0999 V2000 1.4038 1.2906 1.2559 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 2.5471 1.4725 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6545 -2.6492 -1.5422 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1891 -0.1911 -0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3129 -2.9263 -1.7755 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7629 -1.5001 2.5986 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8438 -2.8968 0.7972 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1236 0.3793 -0.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3496 3.1310 -1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 1.3854 -2.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0624 -0.8521 1.4177 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.8803 -0.4141 -0.7403 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3630 1.0789 -0.5315 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4493 -0.5369 -1.4271 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7417 -0.7897 0.7548 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8064 0.3606 1.2336 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7494 0.1992 -0.7745 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6648 0.1433 0.7731 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3517 1.6296 0.5173 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8457 1.0895 -0.0201 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8985 -1.2461 -1.5922 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0950 -1.9848 -1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 -1.9782 -1.0514 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9664 -0.5462 -1.3396 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3917 -1.0867 1.3833 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8783 0.3734 1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7481 0.3709 -1.0660 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5776 -2.3078 0.4591 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3719 -1.0757 -1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4108 2.5262 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9789 -1.3754 2.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 3.2963 2.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -1.7155 3.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 -3.2899 -2.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9103 0.7948 -1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 -3.6996 1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8504 4.4661 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1685 1.0723 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0487 2.0494 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 0.3563 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2307 2.3103 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6524 0.6173 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5326 1.5944 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 1.6347 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 -0.1295 -2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2684 -1.7694 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8407 0.4790 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 1.2351 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 2.1712 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7601 -0.8930 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0585 -2.2787 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4746 -2.7391 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 -0.4117 -2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 -0.7661 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5655 1.0629 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9246 0.1321 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6829 0.8860 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 -3.0585 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6732 -1.6955 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9880 -1.4709 -2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4541 2.4928 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 3.1397 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 1.2482 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 -2.3012 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 -0.6761 3.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -2.6732 -2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -0.7604 3.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6378 -0.0149 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 4.0912 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 3.7676 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 2.6743 2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9411 -0.8227 3.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9268 -2.3317 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2540 -2.2880 4.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7557 -4.3358 -2.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 -2.8444 -3.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1588 -3.2824 -2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 -4.2521 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9272 -4.4339 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6133 -3.0919 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7810 4.8719 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2499 5.0892 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8992 4.4760 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8320 2.6183 -1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 -0.4135 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9162 3.0709 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 0.0599 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 1.7976 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 63 1 0 0 0 0 2 19 1 0 0 0 0 2 32 1 0 0 0 0 3 21 1 0 0 0 0 3 34 1 0 0 0 0 4 24 1 0 0 0 0 4 35 1 0 0 0 0 5 23 1 0 0 0 0 5 66 1 0 0 0 0 6 25 1 0 0 0 0 6 67 1 0 0 0 0 7 28 1 0 0 0 0 7 36 1 0 0 0 0 8 27 1 0 0 0 0 8 68 1 0 0 0 0 9 30 1 0 0 0 0 9 37 1 0 0 0 0 10 35 2 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 17 48 1 0 0 0 0 18 25 1 0 0 0 0 19 49 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 20 30 1 0 0 0 0 21 29 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 38 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 84 1 0 0 0 0 40 42 2 0 0 0 0 40 85 1 0 0 0 0 41 43 2 0 0 0 0 41 86 1 0 0 0 0 42 43 1 0 0 0 0 42 87 1 0 0 0 0 43 88 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-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

4.2 InChl

InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21+,22+,23-,24?,25+,26-,27+,29+,30-,31+,32-/m1/s1

4.3 InChlKey

DHJXZSFKLJCHLH-KYSNEVMMSA-N

4.4 Canonical SMILES

CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(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]6OC(=O)C7=CC=CC=C7)([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 43 49 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.74295 0.0670542 0 0
M  V30 2 C 2.15243 -0.388851 0 0
M  V30 3 N 1.76976 -0.867488 0 0
M  V30 4 C 2.0367 -1.41909 0 0
M  V30 5 C 1.91761 -0.577588 0 0
M  V30 6 C 2.51215 -0.00636595 0 0
M  V30 7 C 2.38241 0.910362 0 0
M  V30 8 C 1.4361 1.21208 0 0
M  V30 9 C 0.853981 0.69405 0 0
M  V30 10 C 0.727991 -0.310305 0 0
M  V30 11 C -0.159422 -0.986777 0 0
M  V30 12 C 0.123244 -1.36949 0 0
M  V30 13 C 1.0513 -0.700193 0 0
M  V30 14 C -0.499312 -0.808935 0 0
M  V30 15 C -0.543156 0.0276494 0 0
M  V30 16 C 0.0173967 0.650206 0 0
M  V30 17 C -0.40147 1.3757 0 0
M  V30 18 C -1.2209 1.20153 0 0
M  V30 19 C -1.30846 0.368386 0 0
M  V30 20 O -2.11445 -0.0969487 0 0
M  V30 21 C -2.92043 0.368386 0 0
M  V30 22 O -2.92043 1.29906 0 0
M  V30 23 C -3.72641 -0.0969487 0 0
M  V30 24 C -3.72641 -1.02762 0 0
M  V30 25 C -4.5324 -1.49295 0 0
M  V30 26 C -5.33838 -1.02762 0 0
M  V30 27 C -5.33838 -0.0969487 0 0
M  V30 28 C -4.5324 0.368386 0 0
M  V30 29 C -0.321135 0.894741 0 0
M  V30 30 C -0 -0 0 0
M  V30 31 O 0.925621 -0.0968052 0 0
M  V30 32 O 0.331666 1.55806 0 0
M  V30 33 C 0.0836119 2.45507 0 0
M  V30 34 O -2.02179 1.67558 0 0
M  V30 35 O -1.15528 -1.46913 0 0
M  V30 36 O -1.10145 -0.852431 0 0
M  V30 37 C -1.13368 -0.377743 0 0
M  V30 38 O 1.27421 1.97432 0 0
M  V30 39 C 0.532594 2.21354 0 0
M  V30 40 O 3.33869 -0.291699 0 0
M  V30 41 C 3.27964 0.351927 0 0
M  V30 42 O 3.93638 -0.146536 0 0
M  V30 43 C 4.69644 0.172993 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 41
M  V30 9 1 6 7
M  V30 10 1 6 40
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 8 38
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 36
M  V30 20 1 12 13
M  V30 21 1 12 14
M  V30 22 1 14 30
M  V30 23 1 14 15
M  V30 24 1 14 35
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 29
M  V30 31 1 18 34
M  V30 32 1 19 20
M  V30 33 1 20 21
M  V30 34 2 21 22
M  V30 35 1 21 23
M  V30 36 1 23 28
M  V30 37 2 23 24
M  V30 38 1 24 25
M  V30 39 2 25 26
M  V30 40 1 26 27
M  V30 41 2 27 28
M  V30 42 1 29 30
M  V30 43 1 29 32
M  V30 44 1 30 31
M  V30 45 1 32 33
M  V30 46 1 36 37
M  V30 47 1 38 39
M  V30 48 1 41 42
M  V30 49 1 42 43
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