3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
4.8400 -1.5057 0.2889 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2312 -5.7709 -0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8200 4.6324 -0.3108 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0504 0.2051 0.1941 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9332 1.1847 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8372 -0.5067 -0.0981 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8449 -3.8221 0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4858 2.5463 0.3762 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6634 0.4880 0.3395 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9555 1.8477 -0.5342 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0182 4.4905 -0.9480 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7309 0.5426 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7114 -0.5182 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2806 1.9176 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3084 -0.1714 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8787 2.2573 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0499 1.1947 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4532 -1.1419 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4352 0.8402 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8380 -1.4958 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5785 1.5257 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1575 -0.8444 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1622 2.4810 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6451 0.9098 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9692 -2.0227 1.2894 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5156 -3.3382 1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6496 -2.4264 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0956 -4.3459 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1873 2.8207 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7046 1.2495 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1207 2.2049 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0089 -4.6007 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8234 -0.1531 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6696 1.8208 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9493 0.5148 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7658 -3.9634 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7953 2.4886 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2233 -0.2112 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9648 -0.5752 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0746 -4.6748 -1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8226 3.9258 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7659 0.5686 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6920 -0.6156 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9312 -1.5048 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2864 1.9413 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9325 2.7234 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6123 -0.9127 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2763 -0.2487 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8929 2.3931 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5831 3.2178 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0947 1.2732 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8293 2.1890 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4527 -1.2340 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7928 -1.9130 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4287 0.9204 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1558 1.5765 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1175 -2.4874 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7935 -1.5632 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4725 -1.8318 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9077 -0.1290 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1773 -0.8498 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8719 2.9612 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9356 0.1743 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8382 -1.3020 2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0282 -3.5808 2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5998 -3.3347 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8280 -2.4101 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3845 -1.8258 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8159 -4.3866 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9600 -5.3557 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4992 3.5636 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4111 0.7663 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6461 3.4215 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5183 -2.9433 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0269 -1.1156 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8781 0.4156 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1940 0.3200 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9083 -1.0759 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3763 -1.2494 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9962 -4.2210 -2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1075 -5.7025 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0939 5.4885 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8499 3.9323 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 33 1 0 0 0 0
2 32 2 0 0 0 0
3 41 2 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
7 32 1 0 0 0 0
8 31 1 0 0 0 0
8 34 1 0 0 0 0
8 73 1 0 0 0 0
9 33 1 0 0 0 0
9 34 2 0 0 0 0
10 35 1 0 0 0 0
10 37 2 0 0 0 0
11 41 1 0 0 0 0
11 82 1 0 0 0 0
11 83 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 29 1 0 0 0 0
23 62 1 0 0 0 0
24 30 2 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 64 1 0 0 0 0
26 28 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 31 2 0 0 0 0
29 71 1 0 0 0 0
30 31 1 0 0 0 0
30 72 1 0 0 0 0
32 36 1 0 0 0 0
33 35 2 0 0 0 0
34 37 1 0 0 0 0
35 38 1 0 0 0 0
36 40 2 0 0 0 0
36 74 1 0 0 0 0
37 41 1 0 0 0 0
38 39 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazine-2-carboxamide
4.2 InChl
InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1
4.3 InChlKey
QKDCLUARMDUUKN-XMMPIXPASA-N
4.4 Canonical SMILES
CCC1=C(N=C(C(=N1)C(=O)N)NC2=CC=C(C=C2)N3CCC(CC3)N4CCN(CC4)C)OC5CCN(C5)C(=O)C=C
4.5 lsomeric SMILES
CCC1=C(N=C(C(=N1)C(=O)N)NC2=CC=C(C=C2)N3CCC(CC3)N4CCN(CC4)C)O[C@@H]5CCN(C5)C(=O)C=C
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
