3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
6.8386 0.0423 -2.7974 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.5698 2.6860 2.7251 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-10.0176 2.1536 0.8811 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3597 0.2267 -1.5754 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3271 -2.5354 -0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6342 0.8841 -0.0184 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 -1.0788 0.0942 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4234 1.0671 1.0562 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0305 2.1376 0.5787 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9604 0.3180 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7268 2.3453 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6777 0.5117 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 -2.0756 0.0205 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9439 0.7303 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7387 2.7092 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4319 -2.8481 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2526 0.6133 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7464 -1.4680 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5564 -4.0175 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1691 -0.3311 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3769 -0.5321 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3274 -1.8355 -1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5881 0.0364 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5387 -1.2672 -2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6187 -4.7621 2.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9300 -1.4030 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8787 -0.2384 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1823 -0.4938 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2713 0.4932 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4130 1.0728 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0567 0.7902 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0635 1.7369 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4119 1.9826 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2510 2.3492 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9102 -0.7764 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3235 0.6723 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0421 2.7901 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7629 2.7844 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8049 1.1025 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8323 -0.5326 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 -2.8056 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9455 0.3603 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6634 0.3147 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8532 3.7967 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4164 2.3612 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1498 -2.1693 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4208 -3.2412 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1636 -0.0446 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0081 1.6396 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2570 -4.7141 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5630 -3.6607 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3423 -0.1322 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -0.2229 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8497 -2.5634 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0306 0.7819 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9870 -1.5573 -2.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9469 -4.0996 3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3268 -5.5941 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3612 -5.1707 2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5182 -1.4917 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7094 2.0083 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0335 3.0891 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 33 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 17 1 0 0 0 0
4 20 1 0 0 0 0
5 26 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
7 52 1 0 0 0 0
8 29 1 0 0 0 0
8 33 2 0 0 0 0
9 30 3 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 25 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
22 24 2 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 60 1 0 0 0 0
29 31 2 0 0 0 0
31 32 1 0 0 0 0
32 34 2 0 0 0 0
32 61 1 0 0 0 0
33 34 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-2-cyano-3-(3,6-dichloropyridin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide
4.2 InChl
InChI=1S/C25H28Cl2N4O3/c1-2-3-22(30-25(32)19(17-28)16-23-21(26)8-9-24(27)29-23)18-4-6-20(7-5-18)34-15-12-31-10-13-33-14-11-31/h4-9,16,22H,2-3,10-15H2,1H3,(H,30,32)/b19-16+
4.3 InChlKey
IIKVQQNZHGBYGQ-KNTRCKAVSA-N
4.4 Canonical SMILES
CCCC(C1=CC=C(C=C1)OCCN2CCOCC2)NC(=O)C(=CC3=C(C=CC(=N3)Cl)Cl)C#N
4.5 lsomeric SMILES
CCCC(C1=CC=C(C=C1)OCCN2CCOCC2)NC(=O)/C(=C/C3=C(C=CC(=N3)Cl)Cl)/C#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
