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
-0.0307 -0.8110 2.6383 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2252 0.1929 -0.7373 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.3676 -1.8437 -0.8353 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3173 1.0087 0.5721 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2315 -0.4044 0.6245 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4365 0.0984 1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7308 0.2759 -0.7266 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4294 2.1950 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4601 -0.2532 -1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2401 1.6712 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0923 -0.1843 1.3611 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7249 -0.8180 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2630 -0.7352 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3269 0.0745 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9577 -0.8425 -0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2423 -2.0840 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3766 -0.5312 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3689 1.4476 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3140 -2.5864 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4414 0.2698 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4462 2.2249 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4836 1.6349 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1895 1.3627 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3809 -1.4880 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0179 -0.7530 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1151 0.6638 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1922 1.0207 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 2.9130 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0677 2.7264 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4389 0.1090 -2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4577 -1.3481 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3055 2.0620 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2883 2.0800 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1746 0.8735 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4211 -1.6509 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9216 -0.7934 3.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6270 -1.6685 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3212 -0.0476 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -2.7481 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6093 1.9740 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3618 -3.6375 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2667 -0.1683 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4782 3.2849 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3285 2.2336 -0.9715 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
4. 国际命名与标识
4.1 IUPAC Name
(R)-[(2S,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-KODHJQJWSA-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
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
