3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 0 0 0 0 0 0999 V2000
4.8667 -4.3496 0.3609 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.2853 2.9532 1.0592 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2013 0.1308 1.7479 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8815 3.1322 -0.4559 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5538 1.1600 -0.3148 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6771 1.2527 -0.2127 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3597 -2.7338 -0.2747 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4460 3.1531 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0370 3.0636 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6268 4.1026 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0130 4.0466 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9586 2.0245 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6066 2.3449 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7656 1.6964 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7393 1.0850 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2181 -0.1523 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1022 3.0600 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1012 2.4625 1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7633 -0.4866 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 0.2067 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5711 -0.8359 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0675 -1.1055 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7959 0.1058 -1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3827 -1.3884 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6693 -1.4268 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9350 -2.1801 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2494 -0.4471 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4481 -0.2037 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 -1.6980 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9238 -3.1083 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2646 -2.6061 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2858 -4.4435 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5985 -3.9477 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6076 -4.8672 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7368 3.5170 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8052 2.1632 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7846 3.3489 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4786 2.0587 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4581 3.8067 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3385 5.1256 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9077 5.0414 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0506 3.7251 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7992 1.8662 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3600 1.0797 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6951 2.5464 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1607 3.2263 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6092 1.0107 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6124 1.8134 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8235 0.7515 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5402 0.3759 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3952 -0.1684 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8640 -0.9437 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 1.2443 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3203 3.7992 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0371 3.4340 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2856 3.1819 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2995 2.3961 2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0800 0.8092 -2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1262 -1.8561 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0517 0.5887 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7103 0.2651 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 -2.4005 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0699 -1.9167 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5281 -5.1835 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 -5.9158 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 20 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
6 53 1 0 0 0 0
7 25 2 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 17 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 18 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 19 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
21 26 1 0 0 0 0
21 27 2 0 0 0 0
22 25 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
23 28 1 0 0 0 0
23 58 1 0 0 0 0
24 29 2 0 0 0 0
24 59 1 0 0 0 0
25 27 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
31 63 1 0 0 0 0
32 34 2 0 0 0 0
32 64 1 0 0 0 0
33 34 1 0 0 0 0
34 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
4.2 InChl
InChI=1S/C27H31FN4O2/c28-22-7-8-25-23(17-22)24(27(33)29-9-12-31-10-1-2-11-31)18-26(30-25)21-5-3-20(4-6-21)19-32-13-15-34-16-14-32/h3-8,17-18H,1-2,9-16,19H2,(H,29,33)
4.3 InChlKey
BENUHBSJOJMZEE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)CCNC(=O)C2=CC(=NC3=C2C=C(C=C3)F)C4=CC=C(C=C4)CN5CCOCC5
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
