CAS号:3175-95-9-3-脱氧乌头碱 - Deoxyaconitine-科华智慧

1. 主信息

英文名:	Deoxyaconitine
中文名:	3-脱氧乌头碱
CAS编号:	3175-95-9
化学分子式：	C₃₄H₄₇NO₁₀
化学分子量：	629.7 g/mol
SMILES：	CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)COC
来源：	-
结构类型：	-
其它名称或标识：	deoxyaconitine

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 92 98 0 1 0 0 0 0 0999 V2000 -1.4449 1.3423 -0.3666 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 2.7781 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5736 -2.6279 0.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 -0.8963 0.9271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9651 -3.7698 0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 -0.6446 -2.6232 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5147 -2.8280 -1.5077 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 2.3674 0.6061 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 1.5842 -2.6013 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9822 0.7999 2.4817 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -0.3375 -1.3381 N 0 0 2 0 0 0 0 0 0 0 0 0 1.9915 -0.8126 0.8558 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4414 0.6517 1.2330 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5980 -1.2331 1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8151 -0.5779 -0.6678 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8397 0.6348 -0.6382 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6632 -0.3891 1.1487 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6073 0.1653 -0.3007 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3756 1.5294 0.5217 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9049 0.8820 0.7152 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0429 -1.8908 1.2856 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1553 -2.6708 1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 -2.5650 0.5600 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8105 -1.3858 1.3671 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2516 -0.7990 -1.3390 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8855 0.8046 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 -2.2955 -0.9613 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8861 -0.1899 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 -1.3012 2.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 2.2511 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 -0.2977 -2.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 1.9370 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 3.4941 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 -0.3005 -3.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 -3.6781 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5400 0.2093 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 -2.6817 -2.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 3.1334 -1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 3.6061 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8552 0.6206 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4880 1.7236 1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4037 -0.1126 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7236 2.1104 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6392 0.2743 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2991 1.3858 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 0.8171 2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 -1.2135 2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3777 -1.4690 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 1.1364 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 0.4293 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 1.7751 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 -2.6098 1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1828 -3.3058 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 -3.1577 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 -1.6708 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 -0.4784 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 1.7375 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9238 0.7266 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 -2.8596 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4865 -0.6324 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6176 0.2620 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -0.8862 3.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9549 -2.0364 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 2.3120 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 3.0947 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 0.5719 -3.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4535 -1.1924 -3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 -3.6598 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 -1.2469 -2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 4.5406 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 3.1991 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1418 3.4893 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8661 0.6599 -3.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9952 -1.0921 -3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 -0.4851 -4.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4644 -4.4211 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0418 -4.1818 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4435 -3.3201 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3101 -3.3662 -3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 -1.6790 -3.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -2.9691 -3.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 3.5229 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 2.8514 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 3.9257 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 3.6279 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8081 4.4447 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4804 3.6946 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0538 2.2993 2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9236 -0.9820 -0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2374 2.9760 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0876 -0.2892 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2609 1.6871 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 32 1 0 0 0 0 2 19 1 0 0 0 0 2 33 1 0 0 0 0 3 21 1 0 0 0 0 3 35 1 0 0 0 0 4 24 1 0 0 0 0 4 36 1 0 0 0 0 5 23 1 0 0 0 0 5 68 1 0 0 0 0 6 25 1 0 0 0 0 6 69 1 0 0 0 0 7 27 1 0 0 0 0 7 37 1 0 0 0 0 8 30 1 0 0 0 0 8 39 1 0 0 0 0 9 32 2 0 0 0 0 10 36 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 46 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 17 50 1 0 0 0 0 18 25 1 0 0 0 0 19 51 1 0 0 0 0 20 26 1 0 0 0 0 20 28 1 0 0 0 0 20 30 1 0 0 0 0 21 29 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 34 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 38 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 40 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 41 88 1 0 0 0 0 42 44 2 0 0 0 0 42 89 1 0 0 0 0 43 45 2 0 0 0 0 43 90 1 0 0 0 0 44 45 1 0 0 0 0 44 91 1 0 0 0 0 45 92 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,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-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/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1

4.3 InChlKey

PHASMOUKYDUAOZ-IXLJIIPOSA-N

4.4 Canonical SMILES

CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)COC

4.5 lsomeric SMILES

CCN1C[C@@]2(CC[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)OC(=O)C)OC)OC)COC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 51 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.74607 0.0671746 0 0
M  V30 2 C 2.15629 -0.389549 0 0
M  V30 3 N 1.77294 -0.869044 0 0
M  V30 4 C 2.04036 -1.42164 0 0
M  V30 5 C 1.92105 -0.578625 0 0
M  V30 6 C 2.51666 -0.00637737 0 0
M  V30 7 C 2.38669 0.911996 0 0
M  V30 8 C 1.43868 1.21425 0 0
M  V30 9 C 0.855514 0.695295 0 0
M  V30 10 C 0.729298 -0.310862 0 0
M  V30 11 C -0.159708 -0.988548 0 0
M  V30 12 C 0.123466 -1.37195 0 0
M  V30 13 C 1.05319 -0.701449 0 0
M  V30 14 C -0.500208 -0.810387 0 0
M  V30 15 C -0.544131 0.027699 0 0
M  V30 16 C 0.0174279 0.651373 0 0
M  V30 17 C -0.40219 1.37817 0 0
M  V30 18 C -1.22309 1.20369 0 0
M  V30 19 C -1.31081 0.369047 0 0
M  V30 20 O -2.11824 -0.0971227 0 0
M  V30 21 C -2.92567 0.369047 0 0
M  V30 22 O -2.92567 1.30139 0 0
M  V30 23 C -3.7331 -0.0971227 0 0
M  V30 24 C -3.7331 -1.02946 0 0
M  V30 25 C -4.54053 -1.49563 0 0
M  V30 26 C -5.34796 -1.02946 0 0
M  V30 27 C -5.34796 -0.0971227 0 0
M  V30 28 C -4.54053 0.369047 0 0
M  V30 29 C -0.321711 0.896347 0 0
M  V30 30 C -0 -0 0 0
M  V30 31 O 0.927282 -0.096979 0 0
M  V30 32 O 0.332261 1.56086 0 0
M  V30 33 C 0.0837619 2.45947 0 0
M  V30 34 O -2.02541 1.67858 0 0
M  V30 35 O -1.15735 -1.47176 0 0
M  V30 36 C -0.913157 -2.37155 0 0
M  V30 37 O -0.0118161 -2.60997 0 0
M  V30 38 C -1.5703 -3.03293 0 0
M  V30 39 O -1.10343 -0.853961 0 0
M  V30 40 C -1.13571 -0.37842 0 0
M  V30 41 O 1.27649 1.97786 0 0
M  V30 42 C 0.53355 2.21751 0 0
M  V30 43 C 3.28552 0.352558 0 0
M  V30 44 O 3.94345 -0.146798 0 0
M  V30 45 C 4.70487 0.173303 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 43
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 41
M  V30 13 1 9 13
M  V30 14 1 9 16
M  V30 15 1 9 10
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 11 39
M  V30 19 1 12 13
M  V30 20 1 12 14
M  V30 21 1 14 30
M  V30 22 1 14 15
M  V30 23 1 14 35
M  V30 24 1 15 19
M  V30 25 1 15 16
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 18 19
M  V30 29 1 18 29
M  V30 30 1 18 34
M  V30 31 1 19 20
M  V30 32 1 20 21
M  V30 33 2 21 22
M  V30 34 1 21 23
M  V30 35 1 23 28
M  V30 36 2 23 24
M  V30 37 1 24 25
M  V30 38 2 25 26
M  V30 39 1 26 27
M  V30 40 2 27 28
M  V30 41 1 29 30
M  V30 42 1 29 32
M  V30 43 1 30 31
M  V30 44 1 32 33
M  V30 45 1 35 36
M  V30 46 2 36 37
M  V30 47 1 36 38
M  V30 48 1 39 40
M  V30 49 1 41 42
M  V30 50 1 43 44
M  V30 51 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)

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