3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 0 0 0 0 0 0999 V2000
-1.3109 -5.6448 0.7389 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.3829 1.4725 1.9861 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4324 1.0815 -2.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3754 0.0408 -0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4295 2.0453 -1.6659 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8617 0.1577 0.9526 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4032 -0.7909 0.0155 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3444 3.6243 1.1081 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3261 -1.8567 -0.0611 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3155 -3.0564 0.5796 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2405 -2.9542 -0.1335 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2627 1.1786 -1.7585 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1459 1.3681 2.8048 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9188 1.6623 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4082 1.6075 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5568 0.2873 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7327 0.4927 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8467 -0.8244 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2355 2.2355 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6461 -1.9560 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1618 4.4908 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6481 4.3114 2.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6270 -2.9976 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5553 -4.1604 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1934 -4.1907 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6249 -1.9197 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3542 0.1446 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8220 -0.8949 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9573 -1.9217 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0080 0.1320 -1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1513 -0.8937 -1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2145 -0.9072 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6031 1.1848 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0583 0.0604 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7747 2.2598 -2.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1534 2.2029 -1.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5286 0.7322 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9735 0.7068 1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4294 1.4894 3.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3711 2.2911 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9256 2.5562 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2178 1.4368 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5234 0.0350 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6162 0.3079 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7506 0.7189 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6800 0.4785 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2820 -1.7693 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0413 -0.7733 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1072 4.5302 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3686 4.1457 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9007 5.5016 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8068 4.9598 2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8118 3.5970 3.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5521 4.9117 2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1015 -5.0433 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2545 -3.7404 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3267 -2.7250 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8699 -0.8836 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5533 -1.7229 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1808 2.9580 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2952 1.8813 -3.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6247 2.8494 -2.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2116 1.9901 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3278 2.4305 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0924 3.0727 -2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9233 0.2615 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2277 1.7819 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3383 1.7685 3.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5197 2.5043 3.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2462 1.2859 2.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4617 0.7741 4.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 19 2 0 0 0 0
3 30 1 0 0 0 0
3 36 1 0 0 0 0
4 34 1 0 0 0 0
4 37 1 0 0 0 0
5 33 2 0 0 0 0
6 38 2 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
8 19 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 20 1 0 0 0 0
9 23 2 0 0 0 0
10 20 2 0 0 0 0
10 24 1 0 0 0 0
11 23 1 0 0 0 0
11 26 1 0 0 0 0
11 56 1 0 0 0 0
12 27 1 0 0 0 0
12 33 1 0 0 0 0
12 35 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 68 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 55 1 0 0 0 0
26 29 1 0 0 0 0
26 31 2 0 0 0 0
27 28 1 0 0 0 0
27 30 2 0 0 0 0
28 29 2 0 0 0 0
28 32 1 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
31 58 1 0 0 0 0
32 34 2 0 0 0 0
32 59 1 0 0 0 0
33 34 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
37 38 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
4.2 InChl
InChI=1S/C26H32ClN7O5/c1-28-21(35)14-39-20-11-16-10-17(12-19(38-5)22(16)33(4)25(20)37)30-23-18(27)13-29-26(31-23)34-8-6-15(7-9-34)24(36)32(2)3/h10-13,15H,6-9,14H2,1-5H3,(H,28,35)(H,29,30,31)
4.3 InChlKey
XCGYXEVLQIIEJH-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)COC1=CC2=CC(=CC(=C2N(C1=O)C)OC)NC3=NC(=NC=C3Cl)N4CCC(CC4)C(=O)N(C)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
