CAS号:2752-64-9-新乌头碱 - Mesaconitine-科华智慧

1. 主信息

英文名:	Mesaconitine
中文名:	新乌头碱
CAS编号:	2752-64-9
化学分子式：	C₃₃H₄₅NO₁₁
化学分子量：	631.7 g/mol
SMILES：	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC
来源：	乌头
结构类型：	-
其它名称或标识：	mesaconitine mesaconitine hydrobromide, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-isomer of mesaconitine N-desethyl-N-methylaconitine

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 90 96 0 1 0 0 0 0 0999 V2000 1.4018 1.2608 0.5757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7677 2.7151 0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0462 -3.0463 -0.6428 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 -0.8022 -1.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8582 -3.6633 -1.2529 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 -1.0218 2.6864 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -2.9711 1.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3119 0.2980 -0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5152 2.7122 -1.6998 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 1.2797 2.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 1.0685 -2.4075 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 -0.4963 1.7347 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.1245 -0.7265 -0.5610 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5372 0.7929 -0.7259 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7783 -1.1128 -1.3179 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8405 -0.6918 0.9601 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8256 0.4889 1.0155 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5043 -0.2985 -1.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5817 0.0705 0.4974 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4047 1.5467 0.0325 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9566 1.0270 -0.1012 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2516 -1.6971 -1.0531 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2964 -2.5751 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 -2.5121 -0.7485 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6318 -1.2380 -1.4566 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3312 -0.9890 1.3513 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8646 0.7147 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9856 0.1062 -0.8209 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3816 -2.4229 0.7846 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6773 -1.3618 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4605 2.4774 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8746 -0.6369 3.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5876 1.7424 1.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6528 3.2972 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9594 -3.9259 -1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3491 0.3737 -1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -2.9988 2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 2.9661 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9706 4.0294 -2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7146 0.7185 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 1.8793 -1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 -0.1323 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5867 2.2035 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6342 0.1920 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2518 1.3599 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 1.0680 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 -0.9907 -2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 -1.6321 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 0.8595 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 0.5993 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 1.8907 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2083 -1.6649 -2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 -3.1415 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -3.1209 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 -1.3946 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 -0.6519 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8777 0.5930 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4454 1.5718 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0069 0.3370 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 -3.0573 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9119 -1.7082 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3954 -1.9058 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 3.2326 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4626 2.5974 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2737 0.1757 3.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3796 -1.5867 3.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 -0.6535 3.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 -4.4388 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 -0.1537 3.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9121 -0.2434 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 3.4182 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 2.8538 2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 4.3242 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5395 -4.9347 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0935 -3.6939 -2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9185 -3.9527 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 -2.0304 2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 -3.3764 3.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6255 -3.6959 2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0732 3.7221 2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4739 2.6942 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 3.3966 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2843 4.7744 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9961 4.1420 -3.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9800 4.1837 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8001 2.5475 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9070 -1.0490 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0676 3.1129 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1524 -0.4642 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2503 1.6125 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 33 1 0 0 0 0 2 20 1 0 0 0 0 2 34 1 0 0 0 0 3 22 1 0 0 0 0 3 35 1 0 0 0 0 4 25 1 0 0 0 0 4 36 1 0 0 0 0 5 24 1 0 0 0 0 5 68 1 0 0 0 0 6 26 1 0 0 0 0 6 69 1 0 0 0 0 7 29 1 0 0 0 0 7 37 1 0 0 0 0 8 28 1 0 0 0 0 8 70 1 0 0 0 0 9 31 1 0 0 0 0 9 39 1 0 0 0 0 10 33 2 0 0 0 0 11 36 2 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 50 1 0 0 0 0 19 26 1 0 0 0 0 20 51 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 31 1 0 0 0 0 22 30 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 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 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 38 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 40 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 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 86 1 0 0 0 0 42 44 2 0 0 0 0 42 87 1 0 0 0 0 43 45 2 0 0 0 0 43 88 1 0 0 0 0 44 45 1 0 0 0 0 44 89 1 0 0 0 0 45 90 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-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

4.2 InChl

InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1

4.3 InChlKey

XUHJBXVYNBQQBD-TUWOXVOMSA-N

4.4 Canonical SMILES

CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC

4.5 lsomeric SMILES

CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)O)OC

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 -1.72013 0.721495 0 0
M  V30 2 C -2.39945 0.445179 0 0
M  V30 3 O -2.9784 0.895328 0 0
M  V30 4 O -2.49981 -0.281287 0 0
M  V30 5 C -1.92085 -0.731437 0 0
M  V30 6 C -1.87115 -1.3897 0 0
M  V30 7 C -1.37054 -1.82001 0 0
M  V30 8 C -1.6251 -2.42909 0 0
M  V30 9 C -2.28303 -2.3752 0 0
M  V30 10 C -2.4351 -1.73282 0 0
M  V30 11 O -3.11174 -1.45003 0 0
M  V30 12 C -3.69498 -1.89462 0 0
M  V30 13 O -3.60156 -2.62202 0 0
M  V30 14 C -4.37162 -1.61183 0 0
M  V30 15 C -4.46504 -0.884436 0 0
M  V30 16 C -5.14168 -0.60164 0 0
M  V30 17 C -5.72492 -1.04624 0 0
M  V30 18 C -5.6315 -1.77363 0 0
M  V30 19 C -4.95485 -2.05642 0 0
M  V30 20 C -1.61059 -2.04511 0 0
M  V30 21 C -1.4494 -1.31357 0 0
M  V30 22 O -0.735674 -1.145 0 0
M  V30 23 O -1.03379 -2.49803 0 0
M  V30 24 C -1.13763 -3.224 0 0
M  V30 25 O -2.86141 -2.8261 0 0
M  V30 26 C -0.712285 -1.7703 0 0
M  V30 27 C -0.205316 -2.11676 0 0
M  V30 28 C 0.504018 -1.78595 0 0
M  V30 29 C 0.513405 -1.05644 0 0
M  V30 30 C -0.00861678 -0.669657 0 0
M  V30 31 C -0.911567 -0.997967 0 0
M  V30 32 C -1.67305 -0.558324 0 0
M  V30 33 C -1.49054 -0.230832 0 0
M  V30 34 C -0.698009 -0.660787 0 0
M  V30 35 N -0.153268 -0.457918 0 0
M  V30 36 C 0 0 0 0
M  V30 37 C 0.364697 -0.958807 0 0
M  V30 38 O -2.39584 -0.757881 0 0
M  V30 39 C -2.61371 -1.06299 0 0
M  V30 40 C 1.14922 -1.25943 0 0
M  V30 41 O 1.66568 -0.865268 0 0
M  V30 42 C 1.58256 -0.220912 0 0
M  V30 43 O 1.15486 -0.738521 0 0
M  V30 44 O -0.255339 -2.72876 0 0
M  V30 45 C 0.35119 -2.82451 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 21
M  V30 6 1 5 33
M  V30 7 1 5 6
M  V30 8 1 6 10
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 7 26
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 9 20
M  V30 15 1 9 25
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 2 12 13
M  V30 19 1 12 14
M  V30 20 1 14 19
M  V30 21 2 14 15
M  V30 22 1 15 16
M  V30 23 2 16 17
M  V30 24 1 17 18
M  V30 25 2 18 19
M  V30 26 1 20 21
M  V30 27 1 20 23
M  V30 28 1 21 22
M  V30 29 1 23 24
M  V30 30 1 26 31
M  V30 31 1 26 34
M  V30 32 1 26 27
M  V30 33 1 27 28
M  V30 34 1 27 44
M  V30 35 1 28 29
M  V30 36 1 29 30
M  V30 37 1 29 43
M  V30 38 1 30 36
M  V30 39 1 30 31
M  V30 40 1 30 40
M  V30 41 1 31 32
M  V30 42 1 32 33
M  V30 43 1 32 38
M  V30 44 1 33 34
M  V30 45 1 34 35
M  V30 46 1 35 36
M  V30 47 1 35 37
M  V30 48 1 38 39
M  V30 49 1 40 41
M  V30 50 1 41 42
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)

5.2 ¹H核磁共振谱(¹H NMR)

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