3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 89 0 0 0 0 0 0 0999 V2000
4.7973 0.5999 0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2602 -3.2738 -2.6331 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6016 -1.2515 0.0771 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0113 -0.0498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7788 -0.2690 -0.7562 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4003 4.8597 -0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7406 4.8447 -0.0921 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3934 -0.7895 -1.2087 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1514 -4.9121 -1.0319 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1446 -0.3989 1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0464 -0.7653 -1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6175 -0.4062 1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5163 -0.7860 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0627 -1.2789 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6944 0.4212 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6267 0.1231 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5934 -2.2483 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4128 1.5777 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1377 1.3742 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1077 2.0568 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2298 1.8483 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8189 3.6226 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5210 0.2268 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8747 2.7305 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4828 3.2197 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7203 6.1245 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6044 1.3561 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2710 0.9308 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0256 3.5476 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7021 0.3683 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9540 7.0452 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1200 6.8178 1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3353 -1.8421 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8064 -3.1080 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2335 -3.6894 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3573 -3.1953 1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6036 -4.9071 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8321 -2.5146 2.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6765 -3.7577 -1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5970 -5.4810 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9766 -2.0400 3.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9078 -6.7310 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5396 -0.7408 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4265 0.6534 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3777 0.2549 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3770 -1.4066 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2654 -1.4018 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3243 0.2895 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1510 -0.3329 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1526 -1.8211 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3933 -1.6570 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7011 0.1045 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1984 0.8763 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5562 0.4729 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6791 -2.3572 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1526 -3.2439 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3989 -1.9172 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1706 2.1169 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8863 2.9494 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8402 -0.3527 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3075 3.9556 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6452 5.9259 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0603 -0.1357 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0621 3.2580 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0078 7.3300 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3656 7.9637 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6581 6.5522 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1803 7.0937 1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 6.1621 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5349 7.7318 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4577 -1.9588 -2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3180 -1.5607 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4845 -0.8814 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0070 -4.0379 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0117 -2.5036 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9686 -5.3485 1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2079 -1.6538 2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2025 -3.1974 3.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3883 -5.3727 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6082 -1.3198 2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6029 -2.8800 3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5852 -1.5508 4.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8411 -6.5431 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3241 -7.1159 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0105 -7.5153 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 2 0 0 0 0
2 39 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 15 2 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
7 29 2 0 0 0 0
8 30 1 0 0 0 0
8 33 1 0 0 0 0
8 73 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
9 79 1 0 0 0 0
10 12 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 51 1 0 0 0 0
15 18 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 20 2 0 0 0 0
18 58 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 59 1 0 0 0 0
21 25 1 0 0 0 0
21 28 2 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 60 1 0 0 0 0
24 27 2 0 0 0 0
24 29 1 0 0 0 0
25 61 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 35 2 0 0 0 0
34 39 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
37 40 2 0 0 0 0
37 76 1 0 0 0 0
38 41 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
40 42 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
41 82 1 0 0 0 0
42 83 1 0 0 0 0
42 84 1 0 0 0 0
42 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)pyridin-3-yl]indazole-4-carboxamide
4.2 InChl
InChI=1S/C33H43N7O2/c1-7-8-24-15-23(6)37-33(42)28(24)19-35-32(41)27-16-26(17-30-29(27)20-36-40(30)22(4)5)25-9-10-31(34-18-25)39-13-11-38(12-14-39)21(2)3/h9-10,15-18,20-22H,7-8,11-14,19H2,1-6H3,(H,35,41)(H,37,42)
4.3 InChlKey
DPJNKUOXBZSZAI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=C(C(=O)NC(=C1)C)CNC(=O)C2=C3C=NN(C3=CC(=C2)C4=CN=C(C=C4)N5CCN(CC5)C(C)C)C(C)C
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
