3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
0.2459 -3.5711 -0.0637 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7484 -3.5164 -2.1027 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4594 -0.3715 -1.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2833 3.9739 0.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2700 -2.0456 2.1857 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9421 0.7967 0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4446 -0.4899 -0.0725 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0533 1.7932 0.3562 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2761 2.3670 0.2479 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7176 -0.5333 0.1906 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4905 2.7864 -0.6663 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6690 0.8464 -1.1636 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6327 -0.3432 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7341 0.5681 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6469 -0.6393 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6267 1.1142 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3899 2.1873 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6068 0.0409 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8314 -0.5013 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7345 0.4028 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4356 2.1723 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0371 2.7712 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9416 -1.3133 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1876 2.4262 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5742 2.3106 -2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6081 -0.6756 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0609 -2.2719 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0610 2.2959 1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3664 -1.8333 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2465 1.2223 -2.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5741 3.6501 -2.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4003 2.6644 1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4725 -2.7587 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 2.0382 2.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0645 2.8964 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7976 -1.2777 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3899 -2.8357 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6197 -3.5798 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4550 -3.7339 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6847 -4.4781 -1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6024 -4.5549 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9496 0.7676 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0657 -1.2754 -1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2621 -0.2405 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0773 0.3968 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3254 1.4646 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2632 -0.7721 2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0593 -1.5577 1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1432 2.3376 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6822 3.0208 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8958 2.2479 -2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9721 -1.6431 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5214 2.0181 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2472 -0.2831 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7360 1.1159 -3.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 0.2521 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2972 1.4599 -3.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0564 4.4233 -2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0630 3.5503 -3.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5931 4.0028 -2.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9236 2.7705 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4467 2.6896 3.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9485 2.2338 3.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0042 0.9923 3.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1101 3.1859 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3932 -1.3934 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2089 -1.6751 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1777 -3.8052 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7997 -5.1169 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4316 -5.2541 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9994 -2.2411 2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 38 1 0 0 0 0
3 19 2 0 0 0 0
4 22 2 0 0 0 0
5 37 1 0 0 0 0
5 71 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 16 2 0 0 0 0
9 22 1 0 0 0 0
10 20 2 0 0 0 0
10 29 1 0 0 0 0
11 24 2 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 23 2 0 0 0 0
19 26 1 0 0 0 0
21 24 1 0 0 0 0
21 28 2 0 0 0 0
23 27 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
25 53 1 0 0 0 0
26 36 2 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
28 32 1 0 0 0 0
28 34 1 0 0 0 0
29 33 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 35 2 0 0 0 0
32 61 1 0 0 0 0
33 37 2 0 0 0 0
33 38 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
37 39 1 0 0 0 0
38 40 2 0 0 0 0
39 41 2 0 0 0 0
39 68 1 0 0 0 0
40 41 1 0 0 0 0
40 69 1 0 0 0 0
41 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-ylpyridin-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
4.2 InChl
InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1
4.3 InChlKey
NXQKSXLFSAEQCZ-SFHVURJKSA-N
4.4 Canonical SMILES
CC1CN(CCN1C2=NC(=O)N(C3=NC(=C(C=C32)F)C4=C(C=CC=C4F)O)C5=C(C=CN=C5C(C)C)C)C(=O)C=C
4.5 lsomeric SMILES
C[C@H]1CN(CCN1C2=NC(=O)N(C3=NC(=C(C=C32)F)C4=C(C=CC=C4F)O)C5=C(C=CN=C5C(C)C)C)C(=O)C=C
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
