3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
4.1491 0.8432 2.4591 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-9.4513 -3.2314 0.3251 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.6931 -1.5746 -0.8057 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1824 0.4345 -0.2019 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.3792 1.0562 -0.4556 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6273 0.0212 -0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5657 -0.8714 -1.1155 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1070 -0.1749 1.1218 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5120 -1.7530 -2.1543 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7347 -0.6476 1.2913 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5174 0.9200 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7327 1.5058 -0.6334 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0789 1.8099 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4611 -0.2586 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3786 -0.3777 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 0.8901 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5191 2.2290 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8888 0.2281 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7151 -1.0018 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9778 2.6201 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7605 1.4714 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8018 3.7417 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9973 -0.2614 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6856 0.2912 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7839 0.0745 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3084 -0.2215 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9033 -0.2670 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8889 -1.1210 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6458 -0.7790 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1663 -1.3142 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7611 -1.3598 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3925 -1.8835 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0748 -1.0383 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4807 1.5103 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3402 1.9643 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5108 2.7385 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0529 1.2834 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 -0.9438 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1765 -0.8379 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5067 0.2145 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2545 -1.2306 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8959 0.2812 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7954 1.6532 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5323 2.8863 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8916 2.8144 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4700 -0.6908 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9254 0.7747 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1510 -1.4996 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5568 -1.7708 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0296 3.0565 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4785 2.2427 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1145 2.0948 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8374 2.1036 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7768 4.6101 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4126 4.0628 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 3.4689 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1377 0.2127 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4319 0.1394 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6512 -1.7120 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9307 -1.7909 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2962 -2.3687 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9161 -1.9747 -2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7319 -0.7989 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2496 -0.2016 2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 32 1 0 0 0 0
3 33 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
7 23 2 0 0 0 0
7 28 1 0 0 0 0
8 25 2 0 0 0 0
8 29 1 0 0 0 0
9 28 1 0 0 0 0
9 61 1 0 0 0 0
9 62 1 0 0 0 0
10 33 1 0 0 0 0
10 63 1 0 0 0 0
10 64 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
26 30 1 0 0 0 0
26 57 1 0 0 0 0
27 31 2 0 0 0 0
27 58 1 0 0 0 0
28 29 2 0 0 0 0
29 33 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
4.2 InChl
InChI=1S/C23H31Cl2N7O/c1-2-17-14-31(23-20(25)28-19(22(27)33)21(26)29-23)11-12-32(17)18-7-9-30(10-8-18)13-15-3-5-16(24)6-4-15/h3-6,17-18H,2,7-14H2,1H3,(H2,26,29)(H2,27,33)/t17-/m0/s1
4.3 InChlKey
UYDYJFWSPRQEAX-KRWDZBQOSA-N
4.4 Canonical SMILES
CCC1CN(CCN1C2CCN(CC2)CC3=CC=C(C=C3)Cl)C4=NC(=C(N=C4Cl)C(=O)N)N
4.5 lsomeric SMILES
CC[C@H]1CN(CCN1C2CCN(CC2)CC3=CC=C(C=C3)Cl)C4=NC(=C(N=C4Cl)C(=O)N)N
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
