3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 57 0 1 0 0 0 0 0999 V2000
6.0430 1.2260 0.5446 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 -3.7779 -0.5198 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2277 3.7087 -1.2878 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6640 0.7599 0.7178 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0617 -3.0147 -0.4248 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9456 -1.5335 -0.8750 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9032 -0.9683 1.2741 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9042 2.6555 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2354 1.5767 -0.0694 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9386 3.3688 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1427 3.7101 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5208 2.2573 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2380 3.9063 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7474 4.3417 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0696 -0.4781 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5344 -0.7155 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2143 -1.5018 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9835 -1.9880 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7029 -2.8601 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1779 -1.3194 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5127 0.2704 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3466 -2.2719 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8755 -0.0087 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2925 -1.2788 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2532 -1.3054 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 -0.9542 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4414 -1.3742 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3942 -0.6500 1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6200 -1.0684 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5991 -0.7126 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3813 2.2221 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0393 0.9920 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4035 4.1939 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7402 2.6765 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9316 3.2712 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3335 4.4902 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6064 2.1155 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2309 1.7915 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4636 4.9727 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6428 3.4137 -2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8409 4.2560 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5379 5.4186 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2961 1.2642 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2296 1.2793 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4206 -3.9243 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6775 -3.2637 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6170 -1.8078 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3473 -1.5087 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4549 -1.6504 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3883 -0.3720 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5701 -1.1087 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5317 -0.4802 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 19 2 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 43 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
5 45 1 0 0 0 0
6 20 1 0 0 0 0
6 25 1 0 0 0 0
6 47 1 0 0 0 0
7 20 2 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-chloro-1H-quinolin-2-one
4.2 InChl
InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1
4.3 InChlKey
MOVBBVMDHIRCTG-LJQANCHMSA-N
4.4 Canonical SMILES
C1CN2CCC1C(C2)NC3=C(C(=O)NC4=C3C=C(C=C4)Cl)C5=NC6=CC=CC=C6N5
4.5 lsomeric SMILES
C1CN2CCC1[C@@H](C2)NC3=C(C(=O)NC4=C3C=C(C=C4)Cl)C5=NC6=CC=CC=C6N5
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
