3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 73 0 1 0 0 0 0 0999 V2000
0.2014 -1.0789 -1.6764 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8663 2.3476 3.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7544 -2.0393 -0.7992 N 0 0 2 0 0 0 0 0 0 0 0 0
0.3037 3.8435 -2.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8729 -0.3395 -0.9499 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5279 -0.5505 0.3862 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8692 -1.5270 1.3872 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4916 -0.6040 -1.0906 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4379 0.3093 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7302 -2.2800 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1706 -1.4094 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1124 -2.3652 -1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0230 -0.2261 -0.8853 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3730 -0.8428 2.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7565 1.2115 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7639 -1.8423 3.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2387 2.1352 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0448 1.6049 -2.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0369 -1.3790 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0250 3.4589 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0630 1.7686 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8020 2.9211 -2.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3592 -2.6984 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4888 4.3763 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5758 2.7065 1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7890 4.0119 1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6221 -2.9668 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0979 -0.6028 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5196 -1.9191 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9734 -4.3968 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9897 0.4376 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8053 -2.1575 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2680 0.2008 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6766 -1.0982 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6217 0.9899 3.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2803 0.0784 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6316 -2.2619 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7222 -0.4766 -2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9114 0.8886 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9089 1.0350 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 -3.3575 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7420 -2.0355 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0113 -1.9855 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5693 -0.7635 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1296 -2.3219 -2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3614 -3.4033 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7965 -0.4448 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2124 -0.3368 3.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6258 -0.0749 2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 -2.2762 3.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5259 -1.3449 4.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4614 -2.6571 3.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 0.9217 -3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0989 0.7596 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0035 3.2851 -3.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6422 -3.4876 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6649 5.4052 -0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1889 4.7549 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1963 -4.5474 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8348 -4.7009 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1501 -5.0742 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6924 1.4643 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1567 -3.1606 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9411 1.0334 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6693 -1.2858 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9138 0.8831 4.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4431 0.7417 3.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2470 0.2968 2.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 25 1 0 0 0 0
2 35 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 20 2 0 0 0 0
4 22 1 0 0 0 0
5 19 2 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 36 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 38 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 15 1 0 0 0 0
13 47 1 0 0 0 0
14 16 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 53 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
23 27 2 0 0 0 0
23 56 1 0 0 0 0
24 26 2 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
26 58 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 31 2 0 0 0 0
29 32 2 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 33 1 0 0 0 0
31 62 1 0 0 0 0
32 34 1 0 0 0 0
32 63 1 0 0 0 0
33 34 2 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-methylquinoline
4.2 InChl
InChI=1S/C30H33N3O2/c1-4-20-18-33-14-12-21(20)16-28(33)30(24-11-13-31-26-10-9-22(34-3)17-25(24)26)35-29-15-19(2)23-7-5-6-8-27(23)32-29/h5-11,13,15,17,20-21,28,30H,4,12,14,16,18H2,1-3H3/t20-,21-,28+,30+/m0/s1
4.3 InChlKey
XNLQXNDAUCSSKU-COTMAQMTSA-N
4.4 Canonical SMILES
CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=NC6=CC=CC=C6C(=C5)C
4.5 lsomeric SMILES
-
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
