CAS号:32854-75-4-高乌甲素 - (+)-Lappaconitine-科华智慧

1. 主信息

英文名:	(+)-Lappaconitine
中文名:	高乌甲素
CAS编号:	32854-75-4
化学分子式：	C₃₂H₄₄N₂O₈
化学分子量：	584.7 g/mol
SMILES：	CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
来源：	滇西乌头白喉乌头高乌头
结构类型：	托品烷类生物碱
其它名称或标识：	lappaconitine lappacontine

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 86 92 0 1 0 0 0 0 0999 V2000 -3.1209 -1.9047 -2.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 -3.0167 0.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 0.1489 -1.5907 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 3.2725 -0.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5833 -2.1108 -0.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7094 -0.4430 2.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 1.6512 -0.6484 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2939 -0.4903 2.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 0.9688 1.1920 N 0 0 2 0 0 0 0 0 0 0 0 0 5.4997 0.2720 0.9835 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4341 0.9144 -0.9452 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9817 0.4077 -1.3167 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2634 0.5320 0.5266 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1496 0.0589 -1.4528 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2924 -1.0485 0.3181 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4760 -1.0678 -0.9668 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7636 -1.5865 0.3670 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0532 -1.2708 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 0.8598 -1.1279 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3299 2.4157 -1.3960 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1065 1.2414 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0589 0.2556 0.0884 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9885 -0.9487 -0.8275 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5447 -1.2141 1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2196 1.0963 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5752 -0.0708 1.5200 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1329 2.1663 -1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 3.0875 -1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 0.3630 2.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 1.1860 3.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6265 4.3754 -1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0009 -2.0939 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 0.5327 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4773 -0.1812 3.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4015 -0.6147 -0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3759 -0.7115 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2957 -1.6091 -1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2444 -1.8030 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1643 -2.7004 -1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 -2.7973 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4149 0.3227 2.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2198 1.5552 2.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 0.5471 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0867 0.8956 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 -0.1995 -2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9373 -1.5077 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 -2.1493 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 -1.4101 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 2.4151 -2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7604 1.9708 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 1.7921 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0712 0.6728 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4312 -0.7365 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0679 -2.1147 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8508 -0.9871 2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6558 2.0781 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 0.3685 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 0.8474 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 1.9499 -2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 2.7057 -1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2846 3.5101 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 3.9537 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 -1.5868 -2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 -3.3179 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 0.3140 3.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 -0.6580 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 0.7797 4.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 2.2277 3.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1676 1.1760 2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 4.9401 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 4.0401 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 5.0502 -1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3941 -3.0182 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2843 -2.0589 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4400 -1.2494 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3681 -0.4840 4.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3194 0.8884 3.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 -0.7546 4.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 -1.5573 -2.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 -1.9550 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0843 -3.4732 -2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 1.0436 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8147 -3.6473 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 1.5445 3.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1996 1.5780 3.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3987 2.4496 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 63 1 0 0 0 0 2 17 1 0 0 0 0 2 64 1 0 0 0 0 3 19 1 0 0 0 0 3 33 1 0 0 0 0 4 20 1 0 0 0 0 4 31 1 0 0 0 0 5 23 1 0 0 0 0 5 32 1 0 0 0 0 6 26 1 0 0 0 0 6 34 1 0 0 0 0 7 33 2 0 0 0 0 8 41 2 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 9 29 1 0 0 0 0 10 36 1 0 0 0 0 10 41 1 0 0 0 0 10 82 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 16 1 0 0 0 0 12 21 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 25 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 35 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 37 79 1 0 0 0 0 38 40 1 0 0 0 0 38 80 1 0 0 0 0 39 40 2 0 0 0 0 39 81 1 0 0 0 0 40 83 1 0 0 0 0 41 42 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 42 86 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,2S,3S,4S,5R,6S,8S,9R,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate

4.2 InChl

InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20-,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1

4.3 InChlKey

NWBWCXBPKTTZNQ-MUVXNFNYSA-N

4.4 Canonical SMILES

CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C

4.5 lsomeric SMILES

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.351846 1.55123 0 0
M  V30 2 C 0.515664 0.564739 0 0
M  V30 3 N -0.256753 -0.0703765 0 0
M  V30 4 C -0.0860329 -0.76994 0 0
M  V30 5 C -0.526531 -1.33958 0 0
M  V30 6 C -1.02981 -1.73906 0 0
M  V30 7 C -1.65593 -1.59465 0 0
M  V30 8 C -1.9334 -1.01509 0 0
M  V30 9 C -1.65328 -0.436811 0 0
M  V30 10 C -1.24654 -1.35036 0 0
M  V30 11 C -0.252022 -1.24583 0 0
M  V30 12 C -0.0441099 -0.26768 0 0
M  V30 13 C -0.910135 0.23232 0 0
M  V30 14 C -0.276851 0.413763 0 0
M  V30 15 C -1.09993 -0.01556 0 0
M  V30 16 C -1.88327 0.482582 0 0
M  V30 17 C -1.84354 1.41005 0 0
M  V30 18 C -2.11661 0.743743 0 0
M  V30 19 C -1.56731 0.278131 0 0
M  V30 20 C -0.954737 0.656672 0 0
M  V30 21 C -1.12546 1.35624 0 0
M  V30 22 O -0.478857 2.11906 0 0
M  V30 23 C -0.816187 3.06045 0 0
M  V30 24 O -0.151314 0.0612636 0 0
M  V30 25 O -2.7699 0.020107 0 0
M  V30 26 C -3.61373 0.556715 0 0
M  V30 27 O 0.548417 0.978504 0 0
M  V30 28 O -2.93339 -1.01281 0 0
M  V30 29 C -3.43141 -0.14564 0 0
M  V30 30 O 1.55149 -0.895756 0 0
M  V30 31 C 1.55149 -4.1437e-16 0 0
M  V30 32 O 2.32724 0.447878 0 0
M  V30 33 C 0.775747 0.447878 0 0
M  V30 34 C 0.775747 1.34363 0 0
M  V30 35 C 1.65748e-15 1.79151 0 0
M  V30 36 C -0.775747 1.34363 0 0
M  V30 37 C -0.775747 0.447878 0 0
M  V30 38 C 0 -0 0 0
M  V30 39 N -1.38123e-15 -0.895756 0 0
M  V30 40 C -0.775747 -1.34363 0 0
M  V30 41 O -1.55149 -0.895756 0 0
M  V30 42 C -0.775747 -2.23939 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 30
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 28
M  V30 13 1 9 13
M  V30 14 1 9 19
M  V30 15 1 9 10
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 14
M  V30 20 1 14 20
M  V30 21 1 14 15
M  V30 22 1 14 27
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 16 25
M  V30 26 1 17 21
M  V30 27 1 17 18
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 20 24
M  V30 32 1 21 22
M  V30 33 1 22 23
M  V30 34 1 25 26
M  V30 35 1 28 29
M  V30 36 1 30 31
M  V30 37 2 31 32
M  V30 38 1 31 33
M  V30 39 1 33 38
M  V30 40 2 33 34
M  V30 41 1 34 35
M  V30 42 2 35 36
M  V30 43 1 36 37
M  V30 44 2 37 38
M  V30 45 1 38 39
M  V30 46 1 39 40
M  V30 47 2 40 41
M  V30 48 1 40 42
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