CAS号:4491-19-4-印乌头碱 - Indaconitine-科华智慧

1. 主信息

英文名:	Indaconitine
中文名:	印乌头碱
CAS编号:	4491-19-4
化学分子式：	C₃₄H₄₇NO₁₀
化学分子量：	629.7 g/mol
SMILES：	CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)O)COC
来源：	-
结构类型：	-
其它名称或标识：	-

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 1.3945 1.1113 0.9971 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8278 2.6754 0.8904 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 -2.9832 -0.8811 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0046 -0.5689 -0.8681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 -3.4823 -1.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 -2.4425 1.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2256 0.3945 -0.9309 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 2.8156 -1.9053 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0644 0.9161 3.2751 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 0.6069 -2.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2664 -0.5337 1.5339 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0512 -0.6824 -0.6538 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4272 0.8515 -0.7865 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6378 -1.0572 -1.2790 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9478 -0.7160 0.8897 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9134 0.4377 1.1137 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5766 -0.2279 -0.8317 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5325 -0.0029 0.7022 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3866 1.5580 0.1443 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9143 1.0627 -0.3261 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1057 -1.6338 -1.3037 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1322 -2.5115 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 -2.4044 -0.6896 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7585 -1.0706 -1.3042 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0321 -1.1921 1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 0.6902 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8416 0.1751 -1.2095 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6166 -2.4054 0.8290 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5666 -1.3040 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3946 2.5207 -0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 -0.7259 2.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 3.4724 1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.2456 2.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6063 -0.8437 3.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3627 -3.9009 -1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 0.2652 -1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2828 -3.0159 2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7084 4.1453 -2.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 1.8742 2.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9505 0.7201 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 1.9695 -1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -0.1015 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 2.3971 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8624 0.3262 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3775 1.5756 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2952 1.1798 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7279 -0.9263 -2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 -1.6881 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 0.7714 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 0.7216 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 1.9351 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9397 -1.5650 -2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2896 -3.1091 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 -3.0290 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 -1.1748 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7951 -0.9197 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 -1.5683 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6613 1.5250 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0652 0.5631 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6957 0.4392 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 -3.3288 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9164 -1.6830 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1988 -1.8427 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4384 2.6305 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 3.2480 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6679 0.0826 3.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6813 -1.6591 3.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 -3.4514 -2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7425 -0.1417 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 3.6759 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 4.4314 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 3.0132 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5372 -1.1816 4.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2140 -1.5760 3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1357 0.1140 3.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 -3.8641 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -3.7305 -2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1049 -4.9080 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 -2.4944 3.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 -4.0721 2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 -2.9646 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7579 4.2834 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0789 4.8706 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6055 4.3055 -3.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 1.1640 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 2.1432 3.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1247 2.7869 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9321 2.6229 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 -1.0844 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0800 3.3701 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4076 -0.3145 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3225 1.9083 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 33 1 0 0 0 0 2 19 1 0 0 0 0 2 32 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 28 1 0 0 0 0 6 37 1 0 0 0 0 7 27 1 0 0 0 0 7 69 1 0 0 0 0 8 30 1 0 0 0 0 8 38 1 0 0 0 0 9 33 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 27 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 28 1 0 0 0 0 24 55 1 0 0 0 0 25 28 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 26 59 1 0 0 0 0 27 29 1 0 0 0 0 27 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 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 39 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,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-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)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/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

PHDZNMWTZQPAEW-ZIVNFORMSA-N

4.4 Canonical SMILES

CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)O)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[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)O)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 6.29399 -0.302227 0 0
M  V30 2 C 6.70469 -0.759487 0 0
M  V30 3 N 6.32088 -1.23955 0 0
M  V30 4 C 6.58862 -1.79279 0 0
M  V30 5 C 6.46917 -0.948785 0 0
M  V30 6 C 7.06548 -0.375866 0 0
M  V30 7 C 6.93536 0.543587 0 0
M  V30 8 C 5.98623 0.8462 0 0
M  V30 9 C 5.40238 0.326631 0 0
M  V30 10 C 5.27602 -0.680708 0 0
M  V30 11 C 4.38597 -1.35919 0 0
M  V30 12 C 4.66947 -1.74304 0 0
M  V30 13 C 5.60029 -1.07175 0 0
M  V30 14 C 4.04507 -1.18082 0 0
M  V30 15 C 4.54586 -0.369481 0 0
M  V30 16 C 4.22377 0.527919 0 0
M  V30 17 C 3.32134 0.835619 0 0
M  V30 18 C 4.1432 1.01031 0 0
M  V30 19 C 4.56331 0.282658 0 0
M  V30 20 C 4.00109 -0.341749 0 0
M  V30 21 C 3.23351 1.46894e-15 0 0
M  V30 22 O 2.42513 -0.466717 0 0
M  V30 23 C 1.61676 2.75426e-16 0 0
M  V30 24 O 1.61676 0.933435 0 0
M  V30 25 C 0.808378 -0.466717 0 0
M  V30 26 C 0.808378 -1.40015 0 0
M  V30 27 C 5.50852e-16 -1.86687 0 0
M  V30 28 C -0.808378 -1.40015 0 0
M  V30 29 C -0.808378 -0.466717 0 0
M  V30 30 C -0 -0 0 0
M  V30 31 O 2.51807 1.31108 0 0
M  V30 32 O 4.87852 1.19321 0 0
M  V30 33 C 4.62972 2.09288 0 0
M  V30 34 O 3.38715 -1.84297 0 0
M  V30 35 C 3.63163 -2.74382 0 0
M  V30 36 O 4.53403 -2.98252 0 0
M  V30 37 C 2.97372 -3.40597 0 0
M  V30 38 O 3.44114 -1.22444 0 0
M  V30 39 C 3.40882 -0.748346 0 0
M  V30 40 O 5.82386 1.6107 0 0
M  V30 41 C 5.08004 1.85064 0 0
M  V30 42 O 7.89675 -0.66283 0 0
M  V30 43 C 7.83525 -0.0165083 0 0
M  V30 44 O 8.49394 -0.516452 0 0
M  V30 45 C 9.25626 -0.195974 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 6 42
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 8 40
M  V30 14 1 9 13
M  V30 15 1 9 19
M  V30 16 1 9 10
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 11 38
M  V30 20 1 12 13
M  V30 21 1 12 14
M  V30 22 1 14 20
M  V30 23 1 14 15
M  V30 24 1 14 34
M  V30 25 1 15 16
M  V30 26 1 16 17
M  V30 27 1 16 32
M  V30 28 1 17 21
M  V30 29 1 17 18
M  V30 30 1 17 31
M  V30 31 1 18 19
M  V30 32 1 19 20
M  V30 33 1 20 21
M  V30 34 1 21 22
M  V30 35 1 22 23
M  V30 36 2 23 24
M  V30 37 1 23 25
M  V30 38 1 25 30
M  V30 39 2 25 26
M  V30 40 1 26 27
M  V30 41 2 27 28
M  V30 42 1 28 29
M  V30 43 2 29 30
M  V30 44 1 32 33
M  V30 45 1 34 35
M  V30 46 2 35 36
M  V30 47 1 35 37
M  V30 48 1 38 39
M  V30 49 1 40 41
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