CAS号:18904-54-6-柯楠因 - Corynantheine-科华智慧

1. 主信息

英文名:	Corynantheine
中文名:	柯楠因
CAS编号:	18904-54-6
化学分子式：	C₂₂H₂₆N₂O₃
化学分子量：	366.5 g/mol
SMILES：	COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC
来源：	合成化合物
结构类型：	-
其它名称或标识：	hirsuteine hirsuteine hydrochloride hirsuteine, (3beta,16E)-isomer hirsuteine, (R-(R,R))-tartrate (1:1) salt

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
科华智慧	5mg	HPLC≥95%	6400	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 53 56 0 1 0 0 0 0 0999 V2000 -5.1205 -1.6827 0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2652 -0.3924 -2.3839 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5785 -1.7076 1.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 1.9358 0.1183 N 0 0 1 0 0 0 0 0 0 0 0 0 2.3750 -1.1607 0.6354 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5162 0.5967 0.7433 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9686 0.1640 0.4798 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5508 -0.3610 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 1.6151 -0.0267 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9701 2.5042 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9098 0.1139 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 2.8585 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9652 0.9146 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 2.3728 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9843 -0.7570 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1163 0.0893 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 2.2127 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7187 -1.2074 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4613 0.3134 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9071 -1.4306 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0798 -0.9784 -1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 -2.2905 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 2.6448 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3567 -0.7620 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9330 -2.0431 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0754 -2.3286 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0912 -1.2338 -3.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 0.6807 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 0.1835 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3704 -0.5121 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 -1.3491 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 1.6378 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 3.5001 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0385 2.6382 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5265 2.9578 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 3.8594 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6038 2.9421 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7871 2.5595 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -1.9548 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6479 2.2958 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8066 1.3067 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 -1.6420 -1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 -3.2886 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2922 3.0662 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2037 2.5862 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3949 -0.5942 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 -2.8638 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7020 -3.3085 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9970 -2.4697 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2932 -1.7017 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 -1.3632 -4.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 -2.2076 -3.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 -0.7543 -4.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 26 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 20 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 5 39 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 23 2 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 19 24 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

4.2 InChl

InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20-/m0/s1

4.3 InChlKey

TZUGIFAYWNNSAO-XPOGPMDLSA-N

4.4 Canonical SMILES

COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC

4.5 lsomeric SMILES

CO/C=C(\[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3)/C(=O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.24313 -4.46359 0 0
M  V30 2 O -3.37016 -3.95988 0 0
M  V30 3 C -3.3699 -2.95201 0 0
M  V30 4 C -2.49693 -2.4483 0 0
M  V30 5 C -2.49666 -1.44043 0 0
M  V30 6 C -1.66459 -0.960321 0 0
M  V30 7 C -1.66434 0.000331682 0 0
M  V30 8 C -0.831825 0.480543 0 0
M  V30 9 C -0.831633 1.4418 0 0
M  V30 10 C -1.66396 1.92234 0 0
M  V30 11 C -2.49597 1.44213 0 0
M  V30 12 N -2.49617 0.480874 0 0
M  V30 13 C -3.32824 0.000763985 0 0
M  V30 14 C -3.32849 -0.959889 0 0
M  V30 15 C -4.20146 -1.4636 0 0
M  V30 16 C -4.20172 -2.47147 0 0
M  V30 17 C 0.832707 1.44146 0 0
M  V30 18 C 1.66522 1.92167 0 0
M  V30 19 C 2.49705 1.44113 0 0
M  V30 20 C 2.49686 0.479879 0 0
M  V30 21 C 1.66484 -0.000331782 0 0
M  V30 22 C 0.832516 0.480211 0 0
M  V30 23 N 0 -0 0 0
M  V30 24 C -1.62422 -2.95246 0 0
M  V30 25 O -1.62448 -3.96033 0 0
M  V30 26 O -0.751245 -2.44875 0 0
M  V30 27 C 0.121464 -2.95292 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 2 3 4
M  V30 4 1 4 5
M  V30 5 1 4 24
M  V30 6 1 5 14
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 12
M  V30 10 1 7 8
M  V30 11 1 8 23
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 9 17
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 2 15 16
M  V30 21 1 17 22
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 2 19 20
M  V30 25 1 20 21
M  V30 26 2 21 22
M  V30 27 1 22 23
M  V30 28 2 24 25
M  V30 29 1 24 26
M  V30 30 1 26 27
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