CAS号:1360-76-5-冉乌头碱 - CID 20056254-科华智慧

1. 主信息

英文名:	CID 20056254
中文名:	冉乌头碱
CAS编号:	1360-76-5
化学分子式：	C₃₂H₄₄N₂O₉
化学分子量：	600.7 g/mol
SMILES：	CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5(C6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
来源：	-
结构类型：	-
其它名称或标识：	ranaconitine

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 87 93 0 1 0 0 0 0 0999 V2000 -0.7448 1.5404 -1.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9449 1.4985 2.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0914 2.8850 0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 -0.6217 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 -3.4584 0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7312 2.2751 1.5571 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9826 1.0441 -1.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 -2.1728 -0.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9521 3.7813 -0.7325 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 -1.3920 -1.7219 N 0 0 2 0 0 0 0 0 0 0 0 0 4.0627 1.6055 -0.5566 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2151 -1.2076 0.5478 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4563 -0.6565 1.3623 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2854 -0.7040 -0.9222 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1031 0.8339 -0.6748 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1334 -0.5072 0.9387 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7041 0.8740 1.3475 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3853 1.4849 -0.0489 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0673 0.9148 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 -1.2570 0.2542 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1442 -2.7635 0.7776 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8360 -1.2360 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7783 -0.0380 0.7578 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1888 0.9803 1.7208 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6157 1.4732 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 -1.1893 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7228 0.4520 -0.7001 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3818 -2.6956 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 -3.4892 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 -1.2409 -3.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 -2.2459 -3.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5649 -4.6343 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9993 2.4024 2.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6573 -1.1885 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2213 0.9773 -2.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 -0.4401 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 0.9090 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8514 -1.1142 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1844 1.5838 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0009 -0.4394 1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1674 0.9095 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 2.9493 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8336 3.3180 -1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2827 -0.9529 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2589 -0.9262 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -0.4546 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9969 1.2212 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 1.6727 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2568 -2.8950 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2092 -1.8665 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8226 -1.8557 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8064 -0.3091 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 0.6628 2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0654 2.4776 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3042 1.3396 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 -1.9742 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 -0.2434 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 -0.4246 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 -2.6697 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 -3.2830 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -3.7555 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1995 -4.4528 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 1.3053 -2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1687 1.0793 3.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 3.2561 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4442 -1.4233 -3.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1428 -0.2340 -3.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 -2.2594 -4.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3242 -3.2615 -3.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5213 -1.9913 -3.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4269 -5.0727 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8673 -4.4027 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7647 -5.3785 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7298 1.7143 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9095 2.2313 3.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3554 3.4242 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1935 1.4373 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2638 -0.0625 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4651 1.5298 -2.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7328 -2.1649 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 2.6250 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 -0.9642 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2464 1.0658 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0630 1.4336 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0136 4.2335 -2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 3.4855 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 2.5226 -2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 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 18 1 0 0 0 0 3 65 1 0 0 0 0 4 20 1 0 0 0 0 4 34 1 0 0 0 0 5 21 1 0 0 0 0 5 32 1 0 0 0 0 6 24 1 0 0 0 0 6 33 1 0 0 0 0 7 27 1 0 0 0 0 7 35 1 0 0 0 0 8 34 2 0 0 0 0 9 42 2 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 10 30 1 0 0 0 0 11 37 1 0 0 0 0 11 42 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 26 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 36 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 2 0 0 0 0 38 40 1 0 0 0 0 38 80 1 0 0 0 0 39 41 1 0 0 0 0 39 81 1 0 0 0 0 40 41 2 0 0 0 0 40 82 1 0 0 0 0 41 84 1 0 0 0 0 42 43 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 43 87 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-3,8,9-trihydroxy-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/C32H44N2O9/c1-6-34-16-28(43-26(36)18-9-7-8-10-20(18)33-17(2)35)12-11-24(41-4)31-22-13-19-21(40-3)14-30(38,32(22,39)25(19)42-5)29(37,27(31)34)15-23(28)31/h7-10,19,21-25,27,37-39H,6,11-16H2,1-5H3,(H,33,35)/t19-,21+,22+,23-,24+,25+,27?,28-,29-,30+,31-,32+/m1/s1

4.3 InChlKey

XTSVKUJYTUPYRJ-HMLOAIDSSA-N

4.4 Canonical SMILES

CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5(C6OC)O)OC)O)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@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)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 43 49 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.329893 1.56103 0 0
M  V30 2 C 0.493711 0.57454 0 0
M  V30 3 N -0.278706 -0.0605762 0 0
M  V30 4 C -0.107986 -0.760139 0 0
M  V30 5 C -0.548485 -1.32978 0 0
M  V30 6 C -1.05177 -1.72926 0 0
M  V30 7 C -1.67788 -1.58485 0 0
M  V30 8 C -1.95535 -1.00529 0 0
M  V30 9 C -1.67523 -0.427011 0 0
M  V30 10 C -1.2685 -1.34056 0 0
M  V30 11 C -0.273975 -1.23603 0 0
M  V30 12 C -0.0660635 -0.25788 0 0
M  V30 13 C -0.932089 0.24212 0 0
M  V30 14 C -0.298804 0.423564 0 0
M  V30 15 C -1.12188 -0.00575967 0 0
M  V30 16 C -1.90522 0.492383 0 0
M  V30 17 C -1.86549 1.41985 0 0
M  V30 18 C -2.13857 0.753543 0 0
M  V30 19 C -1.58926 0.287931 0 0
M  V30 20 C -0.97669 0.666473 0 0
M  V30 21 C -1.14741 1.36604 0 0
M  V30 22 O -0.50081 2.12887 0 0
M  V30 23 C -0.83814 3.07025 0 0
M  V30 24 O -0.173267 0.0710639 0 0
M  V30 25 O -2.79185 0.0299073 0 0
M  V30 26 C -3.63569 0.566516 0 0
M  V30 27 O 0.526464 0.988305 0 0
M  V30 28 O 0.922049 -0.411613 0 0
M  V30 29 O -2.95535 -1.00301 0 0
M  V30 30 C -3.45337 -0.13584 0 0
M  V30 31 O 1.55518 -0.897883 0 0
M  V30 32 C 1.55518 -1.93832e-15 0 0
M  V30 33 O 2.33277 0.448942 0 0
M  V30 34 C 0.77759 0.448942 0 0
M  V30 35 C 0.77759 1.34682 0 0
M  V30 36 C 2.63058e-15 1.79577 0 0
M  V30 37 C -0.77759 1.34682 0 0
M  V30 38 C -0.77759 0.448942 0 0
M  V30 39 C 0 -0 0 0
M  V30 40 N -2.35367e-15 -0.897883 0 0
M  V30 41 C -0.77759 -1.34682 0 0
M  V30 42 O -1.55518 -0.897883 0 0
M  V30 43 C -0.77759 -2.24471 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 31
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 29
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 12 28
M  V30 21 1 14 20
M  V30 22 1 14 15
M  V30 23 1 14 27
M  V30 24 1 15 16
M  V30 25 1 16 17
M  V30 26 1 16 25
M  V30 27 1 17 21
M  V30 28 1 17 18
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 20 24
M  V30 33 1 21 22
M  V30 34 1 22 23
M  V30 35 1 25 26
M  V30 36 1 29 30
M  V30 37 1 31 32
M  V30 38 2 32 33
M  V30 39 1 32 34
M  V30 40 1 34 39
M  V30 41 2 34 35
M  V30 42 1 35 36
M  V30 43 2 36 37
M  V30 44 1 37 38
M  V30 45 2 38 39
M  V30 46 1 39 40
M  V30 47 1 40 41
M  V30 48 2 41 42
M  V30 49 1 41 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