CAS号:63238-66-4-苯甲酰次乌头原碱

1. 主信息

英文名:	CID 78358535
中文名:	苯甲酰次乌头原碱
CAS编号:	63238-66-4
化学分子式：	C₃₁H₄₃NO₉
化学分子量：	573.7 g/mol
SMILES：	CN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)COC
来源：	-
结构类型：	-
其它名称或标识：	benzoylhypaconine

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 84 90 0 1 0 0 0 0 0999 V2000 -1.1879 1.5458 -1.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 2.5254 0.2979 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9406 -1.6242 2.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9942 -0.2634 0.5291 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1574 -3.1838 1.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 -0.9359 -3.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6601 -2.6525 -1.5197 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0274 2.1741 -0.3167 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 0.9671 2.4427 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 -0.7044 -1.7778 N 0 0 2 0 0 0 0 0 0 0 0 0 2.0439 -0.6427 0.4618 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6067 0.8188 0.5596 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6225 -0.8168 1.1393 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8807 -0.7026 -1.0807 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0052 0.5696 -1.2923 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5570 0.0568 0.6481 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4713 0.3174 -0.8737 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7148 1.6437 -0.4107 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0785 0.8345 0.0220 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0113 -1.7034 1.0884 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0560 -2.2578 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3801 -2.1258 0.4881 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7854 -0.7725 1.0538 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2245 -0.7596 -1.7102 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0707 0.4295 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 -2.1481 -1.0571 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9586 -0.1323 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4941 -1.5744 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 2.2370 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0499 -0.9197 -3.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5429 3.7135 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -2.8660 3.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 0.6028 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7285 -4.0591 -1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6938 3.4302 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9310 1.0631 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 1.9558 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2510 0.6037 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9504 2.3893 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4208 1.0370 -1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2705 1.9297 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 1.1791 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 -0.5950 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -1.6169 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 0.9087 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6033 0.9985 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 2.2655 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6963 -2.7012 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 -2.7212 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 -2.9252 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 -0.8550 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2273 -0.3681 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 1.2880 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0901 0.1573 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 -2.8132 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9689 0.1855 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0019 -0.1040 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6942 -1.9752 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1349 -2.1641 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 2.5381 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 2.9946 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 1.7412 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 -1.8280 -3.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0348 -1.0675 -3.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5631 -0.0801 -3.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 -3.1006 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 -1.5796 -3.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 4.2531 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 3.4955 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 4.3592 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0769 -2.7816 4.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3278 -3.1248 3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 -3.6730 2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0114 -4.4784 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5305 -4.3147 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7927 -4.5403 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7078 3.3121 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7554 3.7475 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1740 4.1868 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5491 2.3258 2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6201 -0.0931 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6120 3.0845 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6707 0.6791 -2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1813 2.2670 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 62 1 0 0 0 0 2 18 1 0 0 0 0 2 31 1 0 0 0 0 3 20 1 0 0 0 0 3 32 1 0 0 0 0 4 23 1 0 0 0 0 4 33 1 0 0 0 0 5 22 1 0 0 0 0 5 66 1 0 0 0 0 6 24 1 0 0 0 0 6 67 1 0 0 0 0 7 26 1 0 0 0 0 7 34 1 0 0 0 0 8 29 1 0 0 0 0 8 35 1 0 0 0 0 9 33 2 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 10 30 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 18 1 0 0 0 0 12 19 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 46 1 0 0 0 0 17 24 1 0 0 0 0 18 47 1 0 0 0 0 19 25 1 0 0 0 0 19 27 1 0 0 0 0 19 29 1 0 0 0 0 20 28 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 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 36 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 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 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 80 1 0 0 0 0 38 40 2 0 0 0 0 38 81 1 0 0 0 0 39 41 2 0 0 0 0 39 82 1 0 0 0 0 40 41 1 0 0 0 0 40 83 1 0 0 0 0 41 84 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3R,4R,5R,6S,7S,8R,13S,17R)-5,7,8-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/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17-,18?,19-,20?,21?,22-,23?,24+,25-,26+,28+,29-,30?,31-/m1/s1

4.3 InChlKey

MDFCJNFOINXVSU-JSRYRGFVSA-N

4.4 Canonical SMILES

CN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)COC

4.5 lsomeric SMILES

CN1C[C@@]2(CCC(C34[C@@H]2C(C(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)O)OC)OC)COC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.29553 -0.151338 0 0
M  V30 2 N 1.73615 -0.85101 0 0
M  V30 3 C 1.99802 -1.39214 0 0
M  V30 4 C 1.88118 -0.566618 0 0
M  V30 5 C 2.46444 -0.00624503 0 0
M  V30 6 C 2.33716 0.893071 0 0
M  V30 7 C 1.40882 1.18906 0 0
M  V30 8 C 0.837761 0.680867 0 0
M  V30 9 C 0.714164 -0.304411 0 0
M  V30 10 C -0.156394 -0.968034 0 0
M  V30 11 C 0.120903 -1.34348 0 0
M  V30 12 C 1.03133 -0.686893 0 0
M  V30 13 C -0.489828 -0.79357 0 0
M  V30 14 C -0.532839 0.0271242 0 0
M  V30 15 C 0.0170663 0.637856 0 0
M  V30 16 C -0.393844 1.34957 0 0
M  V30 17 C -1.19771 1.17871 0 0
M  V30 18 C -1.28361 0.361389 0 0
M  V30 19 O -2.07428 -0.0951072 0 0
M  V30 20 C -2.86496 0.361389 0 0
M  V30 21 O -2.86496 1.27438 0 0
M  V30 22 C -3.65563 -0.0951072 0 0
M  V30 23 C -3.65563 -1.0081 0 0
M  V30 24 C -4.44631 -1.4646 0 0
M  V30 25 C -5.23698 -1.0081 0 0
M  V30 26 C -5.23698 -0.0951072 0 0
M  V30 27 C -4.44631 0.361389 0 0
M  V30 28 C -0.315035 0.877746 0 0
M  V30 29 C -0 -0 0 0
M  V30 30 O 0.90804 -0.0949665 0 0
M  V30 31 O 0.325366 1.52847 0 0
M  V30 32 C 0.0820237 2.40843 0 0
M  V30 33 O -1.98338 1.64375 0 0
M  V30 34 O -1.13334 -1.44122 0 0
M  V30 35 O -1.08053 -0.83624 0 0
M  V30 36 C -1.11214 -0.370568 0 0
M  V30 37 O 1.25001 1.93682 0 0
M  V30 38 C 0.522478 2.1715 0 0
M  V30 39 C 3.21734 0.345242 0 0
M  V30 40 O 3.86162 -0.143752 0 0
M  V30 41 C 4.60723 0.169707 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 12
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 9
M  V30 6 1 4 5
M  V30 7 1 4 39
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 7 37
M  V30 12 1 8 12
M  V30 13 1 8 15
M  V30 14 1 8 9
M  V30 15 1 9 10
M  V30 16 1 10 11
M  V30 17 1 10 35
M  V30 18 1 11 12
M  V30 19 1 11 13
M  V30 20 1 13 29
M  V30 21 1 13 14
M  V30 22 1 13 34
M  V30 23 1 14 18
M  V30 24 1 14 15
M  V30 25 1 15 16
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 28
M  V30 29 1 17 33
M  V30 30 1 18 19
M  V30 31 1 19 20
M  V30 32 2 20 21
M  V30 33 1 20 22
M  V30 34 1 22 27
M  V30 35 2 22 23
M  V30 36 1 23 24
M  V30 37 2 24 25
M  V30 38 1 25 26
M  V30 39 2 26 27
M  V30 40 1 28 29
M  V30 41 1 28 31
M  V30 42 1 29 30
M  V30 43 1 31 32
M  V30 44 1 35 36
M  V30 45 1 37 38
M  V30 46 1 39 40
M  V30 47 1 40 41
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