CAS号:118-10-5-辛可宁 - Cinchonine-科华智慧

1. 主信息

英文名:	Cinchonine
中文名:	辛可宁
CAS编号:	118-10-5
化学分子式：	C₁₉H₂₂N₂O
化学分子量：	294.4 g/mol
SMILES：	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	cinchonine cinchonine, hexaiodoTl(-2) (1:1), (9S)-isomer cinchonine, hydrochloride, (9S)-isomer cinchonine, monohydrochloride, (9S)-isomer cinchonine, sulfate (2:1), (9S)-isomer

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≥98%	320	2-8℃	现货	-
科华智慧	5g	BR，98%	32	2-8℃	现货	-
科华智慧	25g	BR，98%	132	2-8℃	现货	-
科华智慧	100g	BR，98%	496	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 44 47 0 1 0 0 0 0 0999 V2000 -0.0814 1.1663 -2.5175 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 0.6104 0.9933 N 0 0 2 0 0 0 0 0 0 0 0 0 3.7266 1.2788 0.6048 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 0.5610 -0.0405 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2093 1.1613 -0.3883 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5798 0.9992 -1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2396 -0.8328 0.5071 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5506 1.5497 1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 -0.7769 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1648 1.4474 1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 0.5672 -1.2254 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4632 -1.9329 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 0.7807 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 -0.2878 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 -2.9588 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 2.0859 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3434 0.0115 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 -1.6224 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 2.2797 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1789 -1.0488 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 -2.6632 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8134 -2.3756 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6328 0.5590 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0412 2.2452 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5421 0.2835 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8813 1.9606 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 -1.0262 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3311 1.3271 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 2.5718 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 -1.1825 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 -1.4314 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 2.4500 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2567 1.0321 2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 -0.4748 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 -1.9102 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 0.8948 -2.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4076 -3.7292 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8852 -3.0502 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 2.9418 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 -1.9238 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2472 3.2795 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1428 -0.8501 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -3.6934 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 -3.1815 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 36 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 17 1 0 0 0 0 3 19 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

4.2 InChl

InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1

4.3 InChlKey

KMPWYEUPVWOPIM-QAMTZSDWSA-N

4.4 Canonical SMILES

C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O

4.5 lsomeric SMILES

C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.55102 -3.04165 0 0
M  V30 2 C -0.551021 -3.04165 0 0
M  V30 3 C -0.0510215 -2.17562 0 0
M  V30 4 C 0.948979 -2.17562 0 0
M  V30 5 N 1.44898 -1.30959 0 0
M  V30 6 C 0.948979 -0.443569 0 0
M  V30 7 C -0.0510215 -0.443569 0 0
M  V30 8 C -0.551021 -1.30959 0 0
M  V30 9 C 0.00393667 -0.613699 0 0
M  V30 10 C 0.89402 -0.613699 0 0
M  V30 11 C 0.854603 1.48022 0 0
M  V30 12 C 0.854603 0.493405 0 0
M  V30 13 C 1.70921 1.6738e-15 0 0
M  V30 14 C 1.70921 -0.98681 0 0
M  V30 15 N 0.854603 -1.48022 0 0
M  V30 16 C 9.89065e-16 -0.98681 0 0
M  V30 17 C -0.854603 -1.48022 0 0
M  V30 18 C -1.70921 -0.98681 0 0
M  V30 19 C -1.70921 -2.13029e-15 0 0
M  V30 20 C -0.854603 0.493405 0 0
M  V30 21 C 0 -0 0 0
M  V30 22 O 4.56491e-16 1.97362 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
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 6 7
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 14 1 11 22
M  V30 15 1 12 21
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 1 16 21
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 19 20
M  V30 25 2 20 21
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