3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
4.3046 -4.2434 1.0987 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.5240 4.2268 1.1070 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9644 4.7946 0.1531 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1504 -1.8507 2.4449 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3185 -2.5320 -0.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5387 -0.9364 -2.9905 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7983 4.0033 0.6359 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1465 -2.8183 0.5326 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5857 1.2333 -0.3671 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9279 -0.7745 -0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9973 -0.4899 -0.2549 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2518 -0.8323 0.5243 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6264 2.1462 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3609 3.2672 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7036 2.7150 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7019 -3.2495 -0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5286 -2.9466 0.9412 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2471 -2.9275 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0915 -2.3667 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9626 4.2831 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3988 3.7739 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1209 -2.2939 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3756 -2.0872 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3780 -1.9730 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9834 -4.3973 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7184 -3.1120 -1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3563 -2.1572 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5396 0.2267 -0.8798 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0299 -2.7217 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2624 -0.0952 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7230 -1.7643 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4089 1.6016 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9630 0.1659 -2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6472 -2.6220 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9082 -2.0962 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1483 2.1757 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5492 2.2947 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0281 3.4427 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4289 3.5618 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1683 4.1358 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6746 3.2397 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0267 1.6077 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6338 3.7882 -2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1412 2.8648 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2908 1.9333 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8548 3.1929 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2148 -2.6788 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8614 -4.3245 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6380 -2.5566 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3720 5.1282 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7833 3.8536 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6718 4.2481 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1822 3.3335 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5248 1.5447 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6113 -1.5391 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9915 -4.8077 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3270 -5.0272 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 -4.4910 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4725 -3.5464 -2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6063 -0.0273 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7977 -2.8623 -2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1118 -0.5183 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2141 1.0702 -2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8739 0.0455 -2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7107 -2.6846 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2923 1.5966 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5383 1.8613 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1518 -0.9450 -3.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0813 5.1229 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2204 3.8364 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7008 3.0653 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5739 2.3091 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 39 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 22 2 0 0 0 0
5 23 2 0 0 0 0
6 33 1 0 0 0 0
6 68 1 0 0 0 0
7 38 1 0 0 0 0
7 41 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 54 1 0 0 0 0
10 23 1 0 0 0 0
10 28 1 0 0 0 0
10 62 1 0 0 0 0
11 30 1 0 0 0 0
11 31 2 0 0 0 0
12 30 2 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
14 20 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 21 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 23 1 0 0 0 0
17 25 1 0 0 0 0
17 49 1 0 0 0 0
18 19 2 0 0 0 0
18 26 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
24 27 2 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 29 2 0 0 0 0
26 59 1 0 0 0 0
27 29 1 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
28 33 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
31 34 1 0 0 0 0
32 36 2 0 0 0 0
32 37 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 35 2 0 0 0 0
35 65 1 0 0 0 0
36 38 1 0 0 0 0
36 66 1 0 0 0 0
37 39 2 0 0 0 0
37 67 1 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
40 69 1 0 0 0 0
41 70 1 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
4.2 InChl
InChI=1S/C29H31ClFN5O5/c1-16(27(38)34-25(15-37)19-9-20(31)12-22(10-19)40-2)36-14-18-4-3-17(11-23(18)28(36)39)26-24(30)13-32-29(35-26)33-21-5-7-41-8-6-21/h3-4,9-13,16,21,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35)/t16-,25-/m1/s1
4.3 InChlKey
BVRGQPJKSKKGIH-PUAOIOHZSA-N
4.4 Canonical SMILES
CC(C(=O)NC(CO)C1=CC(=CC(=C1)F)OC)N2CC3=C(C2=O)C=C(C=C3)C4=NC(=NC=C4Cl)NC5CCOCC5
4.5 lsomeric SMILES
C[C@H](C(=O)N[C@H](CO)C1=CC(=CC(=C1)F)OC)N2CC3=C(C2=O)C=C(C=C3)C4=NC(=NC=C4Cl)NC5CCOCC5
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
