3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
-2.2797 5.2982 0.1391 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.7968 1.1805 1.1053 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3841 -2.4239 1.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5045 0.3253 -1.3022 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7301 -3.4397 -2.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3856 -0.2781 0.5031 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3905 -1.4778 0.9724 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8222 2.1622 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6632 -2.2712 -0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1109 3.5470 -0.0222 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0486 0.7216 0.9164 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2141 -1.4551 -0.1040 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9093 1.1052 0.4426 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0260 1.8865 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2441 0.9869 -0.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6674 -0.4131 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8428 -1.3240 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6701 1.1362 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5055 -1.0623 1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0709 -1.1327 1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5646 -1.7561 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4714 -2.4379 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6046 -0.3416 2.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5667 2.5055 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9502 -1.5944 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6468 -0.8051 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9837 -0.1903 1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3660 -3.2477 -1.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1104 1.7474 -1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0754 -0.6256 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6043 -3.9216 -2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 2.0796 -2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3031 3.8401 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7204 0.5207 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8809 -1.5893 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8469 3.1447 -1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7248 -0.2920 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1965 -0.1080 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7423 1.4684 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7995 2.0522 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1812 2.8619 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0146 1.1725 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4613 -0.7271 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3014 -1.1535 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 -0.0225 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 -1.6887 2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1089 2.7556 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0927 0.1324 2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4403 -2.0604 -0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5126 0.4053 2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6153 0.9107 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 -4.6126 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3346 -3.1598 -2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3163 -4.4846 -3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5145 1.5089 -3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1992 1.3647 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5028 -2.5459 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8083 3.4064 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5932 0.5377 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7164 -1.0695 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4109 0.3515 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 15 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 28 2 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 18 1 0 0 0 0
8 24 1 0 0 0 0
8 47 1 0 0 0 0
9 22 2 0 0 0 0
10 24 2 0 0 0 0
10 33 1 0 0 0 0
11 34 2 0 0 0 0
11 37 1 0 0 0 0
12 35 1 0 0 0 0
12 37 2 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
22 28 1 0 0 0 0
23 27 2 0 0 0 0
23 48 1 0 0 0 0
24 29 1 0 0 0 0
25 26 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 30 1 0 0 0 0
27 50 1 0 0 0 0
28 31 1 0 0 0 0
29 32 2 0 0 0 0
29 51 1 0 0 0 0
30 34 1 0 0 0 0
30 35 2 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 36 1 0 0 0 0
32 55 1 0 0 0 0
33 36 2 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
37 38 1 0 0 0 0
38 59 1 0 0 0 0
38 60 1 0 0 0 0
38 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m1/s1
4.3 InChlKey
PIBARDGJJAGJAJ-NQIIRXRSSA-N
4.4 Canonical SMILES
CC1=NC=C(C=N1)C2=CC3=C(C=C2)N(N=C3C(=O)C)CC(=O)N4CC(CC4C(=O)NC5=NC(=CC=C5)Br)F
4.5 lsomeric SMILES
CC1=NC=C(C=N1)C2=CC3=C(C=C2)N(N=C3C(=O)C)CC(=O)N4C[C@@H](C[C@H]4C(=O)NC5=NC(=CC=C5)Br)F
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
