3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 0 0 0 0 0 0999 V2000
-7.1674 -3.2155 0.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4047 3.4849 0.8410 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5830 -1.0409 -1.8218 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2482 -1.1940 0.2994 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7128 -1.4956 -0.9310 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8799 3.2295 -0.3731 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3656 1.2580 -0.1519 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8190 -2.6469 1.5487 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7053 1.3586 -0.1858 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 2.2253 -0.2597 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 4.6010 -0.5944 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2053 -1.5084 -0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6703 -1.5834 1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3982 -0.0973 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6550 -2.9599 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1494 -3.0308 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1501 -0.2462 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8136 1.1590 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9810 2.2662 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3175 0.8610 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7329 2.1170 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0346 -0.8019 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0808 -2.2601 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1085 0.0969 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9129 -0.0149 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4791 3.3582 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5721 2.3849 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5141 -0.2169 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4984 -1.8098 -1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2371 -4.0424 1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9926 -2.4290 2.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1938 3.6035 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0826 3.8363 2.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0470 -1.0995 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3421 0.3609 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3522 4.6878 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4107 -3.2622 -1.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4081 -1.4043 -0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7030 0.0563 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2360 -0.8264 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3241 -3.7592 -2.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7595 -1.3501 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0706 -0.8408 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4878 -0.9276 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8436 -1.4790 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4527 -3.1654 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8305 -3.6521 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3223 -3.7236 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5723 -3.2890 2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7872 1.2882 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3817 0.8002 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3716 -2.2561 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3566 4.1260 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0679 -2.6865 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5661 -2.6926 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8639 -0.2626 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9087 -4.1918 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3857 -4.7247 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8017 -4.3334 2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7243 -1.3728 2.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 -2.6990 3.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0693 -3.0198 2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2655 3.7534 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9984 3.8440 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5536 3.1398 2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4688 4.8409 2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 -1.5525 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9443 1.0482 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7486 5.6868 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2408 -3.9132 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8236 -2.0898 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3477 0.5055 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2958 -1.0634 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2709 -4.8171 -2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5284 -3.1451 -2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 19 1 0 0 0 0
2 33 1 0 0 0 0
3 29 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 17 1 0 0 0 0
5 29 1 0 0 0 0
5 52 1 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
6 53 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 27 1 0 0 0 0
8 23 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 24 2 0 0 0 0
10 26 1 0 0 0 0
10 27 2 0 0 0 0
11 26 2 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 16 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 28 1 0 0 0 0
25 56 1 0 0 0 0
27 32 1 0 0 0 0
28 34 2 0 0 0 0
28 35 1 0 0 0 0
29 37 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 36 2 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 38 1 0 0 0 0
34 67 1 0 0 0 0
35 39 2 0 0 0 0
35 68 1 0 0 0 0
36 69 1 0 0 0 0
37 41 2 0 0 0 0
37 70 1 0 0 0 0
38 40 2 0 0 0 0
38 71 1 0 0 0 0
39 40 1 0 0 0 0
39 72 1 0 0 0 0
40 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
4.2 InChl
InChI=1S/C30H34N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h5-12,17-18,20H,1,13-16,19H2,2-4H3,(H,32,39)(H,31,33,34)
4.3 InChlKey
RRMJMHOQSALEJJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CC1=CN(N=C1C2=CC=CC=C2)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N5CCOCC5)OC
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
