CAS号:77181-26-1-3-乙酰乌头碱 - Acetylaconitine-科华智慧

1. 主信息

英文名:	Acetylaconitine
中文名:	3-乙酰乌头碱
CAS编号:	77181-26-1
化学分子式：	C₃₆H₄₉NO₁₂
化学分子量：	687.8 g/mol
SMILES：	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)OC(=O)C)COC
来源：	-
结构类型：	-
其它名称或标识：	3-acetylaconitine 3-acetylaconitine hydrobromide

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 98104 0 1 0 0 0 0 0999 V2000 2.0003 1.2494 0.5524 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1204 2.8004 0.7618 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5912 -2.9021 -0.6739 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 -0.8414 -1.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2859 -3.6656 -1.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 -1.0376 2.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7472 0.5392 -0.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1276 -3.0260 1.0706 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 2.9112 -1.6543 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7598 1.2506 2.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2793 1.0497 -2.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7586 -0.5831 -2.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 -0.3791 1.7318 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.5963 -0.6133 -0.5748 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9624 0.9200 -0.7192 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2694 -1.0331 -1.3478 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2984 -0.6047 0.9440 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2464 0.5428 1.0034 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0407 -0.2630 -1.0394 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1425 0.0863 0.4682 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8003 1.6293 0.0373 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3684 1.1914 -0.0794 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7575 -1.5425 -1.0675 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1679 -2.5121 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 -2.5001 -0.8115 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1342 -1.2323 -1.5093 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8657 -1.0057 1.3037 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2732 0.8592 1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4319 0.3116 -0.8001 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8661 -2.4340 0.7208 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1686 -1.1672 -0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8281 2.6592 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 -0.5424 3.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2119 1.7107 1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 3.3397 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6289 -0.5750 3.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5371 -3.7453 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8999 0.3267 -1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 -3.0745 2.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7398 -0.1878 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 2.9076 1.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3036 4.2454 -1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2795 0.6231 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8338 -0.4433 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9012 1.7699 -1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8968 -0.2571 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1972 2.0487 -1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1928 0.0218 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8429 1.1747 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 1.2070 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4729 -0.8927 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8735 -1.5627 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2342 0.9023 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 0.6407 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 1.9592 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7217 -1.4993 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 -3.0629 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 -3.0498 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 -1.3762 -2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 -0.7026 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2978 0.7748 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 1.6983 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 0.5589 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0971 -3.0499 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4018 -1.5170 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8686 -1.7206 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8224 2.8055 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1767 3.3890 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 0.2479 3.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 -1.4963 3.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -4.4343 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -0.1658 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 3.4421 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1753 2.8805 2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 4.3731 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4523 -0.9018 4.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 -1.2806 3.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1010 0.4106 3.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4871 -3.7602 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6826 -3.4917 -2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1415 -4.7652 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 -3.4297 2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0858 -3.7992 2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 -2.1208 2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 3.6671 2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1197 3.3490 0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 2.6006 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5909 4.9638 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3347 4.3711 -3.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3044 4.4267 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6244 -1.0308 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4397 -1.0108 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2584 0.5059 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 2.4614 -2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4269 -1.1636 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7034 2.9465 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6960 -0.6582 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8518 1.3919 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 34 1 0 0 0 0 2 21 1 0 0 0 0 2 35 1 0 0 0 0 3 23 1 0 0 0 0 3 37 1 0 0 0 0 4 26 1 0 0 0 0 4 38 1 0 0 0 0 5 25 1 0 0 0 0 5 71 1 0 0 0 0 6 27 1 0 0 0 0 6 72 1 0 0 0 0 7 29 1 0 0 0 0 7 40 1 0 0 0 0 8 30 1 0 0 0 0 8 39 1 0 0 0 0 9 32 1 0 0 0 0 9 42 1 0 0 0 0 10 34 2 0 0 0 0 11 38 2 0 0 0 0 12 40 2 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 19 54 1 0 0 0 0 20 27 1 0 0 0 0 21 55 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 22 32 1 0 0 0 0 23 31 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 59 1 0 0 0 0 27 30 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 31 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 36 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 41 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 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 43 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 40 44 1 0 0 0 0 41 85 1 0 0 0 0 41 86 1 0 0 0 0 41 87 1 0 0 0 0 42 88 1 0 0 0 0 42 89 1 0 0 0 0 42 90 1 0 0 0 0 43 45 2 0 0 0 0 43 46 1 0 0 0 0 44 91 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 45 47 1 0 0 0 0 45 94 1 0 0 0 0 46 48 2 0 0 0 0 46 95 1 0 0 0 0 47 49 2 0 0 0 0 47 96 1 0 0 0 0 48 49 1 0 0 0 0 48 97 1 0 0 0 0 49 98 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)-8,14-diacetyloxy-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/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,28?,29+,30-,31+,33+,34-,35+,36-/m1/s1

4.3 InChlKey

RIPYIJVYDYCPKW-UOGIXDCTSA-N

4.4 Canonical SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 55 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.77073 0.0681231 0 0
M  V30 2 C 2.18674 -0.39505 0 0
M  V30 3 N 1.79797 -0.881316 0 0
M  V30 4 C 2.06917 -1.44171 0 0
M  V30 5 C 1.94817 -0.586795 0 0
M  V30 6 C 2.5522 -0.00646742 0 0
M  V30 7 C 2.42039 0.924874 0 0
M  V30 8 C 1.45899 1.2314 0 0
M  V30 9 C 0.867594 0.705113 0 0
M  V30 10 C 0.739596 -0.315252 0 0
M  V30 11 C -0.161963 -1.00251 0 0
M  V30 12 C 0.125209 -1.39132 0 0
M  V30 13 C 1.06806 -0.711354 0 0
M  V30 14 C -0.507271 -0.82183 0 0
M  V30 15 C -0.551814 0.0280901 0 0
M  V30 16 C 0.017674 0.660571 0 0
M  V30 17 C -0.407869 1.39763 0 0
M  V30 18 C -1.24036 1.22068 0 0
M  V30 19 C -1.32932 0.374258 0 0
M  V30 20 O -2.14815 -0.098494 0 0
M  V30 21 C -2.96698 0.374258 0 0
M  V30 22 O -2.96698 1.31976 0 0
M  V30 23 C -3.78581 -0.098494 0 0
M  V30 24 C -3.78581 -1.044 0 0
M  V30 25 C -4.60464 -1.51675 0 0
M  V30 26 C -5.42347 -1.044 0 0
M  V30 27 C -5.42347 -0.098494 0 0
M  V30 28 C -4.60464 0.374258 0 0
M  V30 29 C -0.326254 0.909003 0 0
M  V30 30 C -0 -0 0 0
M  V30 31 O 0.940376 -0.0983483 0 0
M  V30 32 O 0.336953 1.5829 0 0
M  V30 33 C 0.0849446 2.4942 0 0
M  V30 34 O -2.05401 1.70229 0 0
M  V30 35 O -1.17369 -1.49254 0 0
M  V30 36 C -0.926051 -2.40504 0 0
M  V30 37 O -0.0119829 -2.64682 0 0
M  V30 38 C -1.59247 -3.07576 0 0
M  V30 39 O -1.11901 -0.866019 0 0
M  V30 40 C -1.15175 -0.383764 0 0
M  V30 41 O 1.29452 2.00579 0 0
M  V30 42 C 0.541084 2.24882 0 0
M  V30 43 O 3.34398 -0.279801 0 0
M  V30 44 C 3.78502 0.432314 0 0
M  V30 45 O 4.62225 0.406418 0 0
M  V30 46 C 3.38883 1.17032 0 0
M  V30 47 C 3.33191 0.357536 0 0
M  V30 48 O 3.99913 -0.148871 0 0
M  V30 49 C 3.89418 -0.979901 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 47
M  V30 9 1 6 7
M  V30 10 1 6 43
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 8 41
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 39
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 35 36
M  V30 47 2 36 37
M  V30 48 1 36 38
M  V30 49 1 39 40
M  V30 50 1 41 42
M  V30 51 1 43 44
M  V30 52 2 44 45
M  V30 53 1 44 46
M  V30 54 1 47 48
M  V30 55 1 48 49
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