3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-0.1259 -1.2799 2.4910 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3176 -0.5686 -0.9817 N 0 0 2 0 0 0 0 0 0 0 0 0
3.6420 -1.3423 -0.6811 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6872 -0.5039 0.0898 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2735 0.8957 -0.4192 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2786 -1.1717 0.3780 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6375 -1.0116 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8100 0.8285 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6504 -1.4508 -1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2719 -1.3537 -1.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4683 1.9969 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1228 -0.6316 1.2230 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2110 -0.8449 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1493 3.3634 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0583 0.2203 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5651 -2.1465 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2858 -0.0786 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7187 1.5511 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7859 -2.3401 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1372 0.9783 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5892 2.5886 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7999 2.3015 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6859 -0.4903 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9145 1.1363 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1323 -2.2551 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5847 -0.3225 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9546 -1.9819 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7432 1.2797 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1397 1.4261 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4364 -1.1839 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8408 -2.4815 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8718 -2.3595 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3694 -0.8976 -2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8378 1.8318 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5085 1.9912 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3263 0.4089 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0922 3.4703 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7453 3.5645 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3834 4.1402 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8636 -0.9295 3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9431 -3.0006 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8010 1.8534 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1262 -3.3374 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0915 0.7799 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3254 3.6159 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4854 3.1049 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 40 1 0 0 0 0
2 6 1 0 0 0 0
2 8 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 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 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 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
4.2 InChl
InChI=1S/C19H24N2O/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/h3-7,9,13-14,18-19,22H,2,8,10-12H2,1H3/t13-,14-,18+,19-/m0/s1
4.3 InChlKey
WFJNHVWTKZUUTR-QAMTZSDWSA-N
4.4 Canonical SMILES
CCC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
4.5 lsomeric SMILES
CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
