3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 83 0 1 0 0 0 0 0999 V2000
-6.3959 -1.0268 2.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0523 4.3221 -1.8057 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4425 2.5345 0.2813 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.4728 3.2041 -0.5194 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2111 2.2055 -0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5233 -0.5309 0.6702 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5112 -5.1408 0.4741 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4581 -4.8096 -0.2916 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3462 1.3168 1.2635 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7122 -0.8931 0.5413 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0331 -1.4047 -3.0488 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1660 1.1451 1.0779 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1004 2.1414 1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3554 1.4051 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5160 2.6410 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6845 3.7695 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7249 -0.2669 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7160 3.7974 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4819 3.1849 -1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0720 2.5894 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9438 3.2825 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0713 1.5874 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5117 1.7598 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7992 -1.7467 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5845 2.6399 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7414 0.4336 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5957 -1.8277 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2948 -2.8479 1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8937 -3.0446 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8869 2.1937 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0439 -0.0127 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1167 0.8673 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4098 -4.1256 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6077 -4.0661 1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6946 -3.5336 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4677 0.4046 0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2331 -2.8094 -1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1869 -2.2746 -2.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5520 -2.6426 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7435 -1.5871 -3.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4046 -1.9386 -1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5958 0.8509 1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9811 -1.2911 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9747 -0.4553 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1018 1.3144 1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5926 3.0048 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3879 1.7264 2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4095 1.6020 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0491 0.5662 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1488 2.6294 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1230 3.5436 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3215 4.6621 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1528 3.8343 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6740 4.0004 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6221 2.2425 -2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9182 2.0740 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7681 3.4059 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6307 3.2265 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0881 4.2511 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3510 1.2364 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2695 0.7217 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0875 0.2198 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4395 3.6818 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9265 -0.2714 0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2125 -0.9683 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2173 -2.8399 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 2.9019 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1895 -1.0485 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9901 -4.9232 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5573 -6.0831 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2057 -2.3856 -3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9204 -3.0452 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4666 -1.1513 -4.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4480 -1.7970 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3080 1.5814 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1841 -2.3355 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9846 -0.8018 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 2 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 17 1 0 0 0 0
6 24 1 0 0 0 0
6 62 1 0 0 0 0
7 8 1 0 0 0 0
7 33 1 0 0 0 0
7 70 1 0 0 0 0
8 35 2 0 0 0 0
9 36 2 0 0 0 0
9 42 1 0 0 0 0
10 36 1 0 0 0 0
10 43 2 0 0 0 0
11 40 2 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 15 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 18 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
19 21 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 22 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 30 1 0 0 0 0
25 63 1 0 0 0 0
26 31 2 0 0 0 0
26 64 1 0 0 0 0
27 29 1 0 0 0 0
27 65 1 0 0 0 0
28 34 2 0 0 0 0
28 66 1 0 0 0 0
29 33 2 0 0 0 0
29 35 1 0 0 0 0
30 32 2 0 0 0 0
30 67 1 0 0 0 0
31 32 1 0 0 0 0
31 68 1 0 0 0 0
32 36 1 0 0 0 0
33 34 1 0 0 0 0
34 69 1 0 0 0 0
35 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 71 1 0 0 0 0
39 41 2 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
42 44 2 0 0 0 0
42 75 1 0 0 0 0
43 44 1 0 0 0 0
43 76 1 0 0 0 0
44 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
4.2 InChl
InChI=1S/C33H33N9O2/c43-30(42-18-16-41(17-19-42)27-5-2-24(3-6-27)32-35-11-1-12-36-32)22-40-15-10-25(21-40)33(44)37-26-4-7-29-28(20-26)31(39-38-29)23-8-13-34-14-9-23/h1-9,11-14,20,25H,10,15-19,21-22H2,(H,37,44)(H,38,39)/t25-/m1/s1
4.3 InChlKey
HDAJDNHIBCDLQF-RUZDIDTESA-N
4.4 Canonical SMILES
C1CN(CC1C(=O)NC2=CC3=C(C=C2)NN=C3C4=CC=NC=C4)CC(=O)N5CCN(CC5)C6=CC=C(C=C6)C7=NC=CC=N7
4.5 lsomeric SMILES
C1CN(C[C@@H]1C(=O)NC2=CC3=C(C=C2)NN=C3C4=CC=NC=C4)CC(=O)N5CCN(CC5)C6=CC=C(C=C6)C7=NC=CC=N7
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
