3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 0 0 0 0 0 0999 V2000
-11.5227 1.4324 0.0513 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.4280 2.2450 -0.6292 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0668 0.9193 0.7240 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4669 0.2678 -0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1471 -1.1149 0.2952 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4505 -1.1590 -0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2521 2.3630 -0.1529 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9133 -0.3553 -0.2229 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6202 -1.5543 -0.7547 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0596 -1.0495 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1730 -0.9440 1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3141 -1.8267 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7842 -0.3750 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9242 -1.2607 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1306 1.0328 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3584 0.1440 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5565 2.3982 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7801 1.5300 -1.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7509 -1.1036 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0204 0.0884 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0315 -2.3134 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6299 0.0701 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6409 -2.3317 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0597 -1.1399 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7013 1.3457 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3676 -0.1606 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7776 -0.4734 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8211 0.3372 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2902 -1.6155 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9049 1.6764 0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2411 0.0678 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5319 1.4244 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2549 -0.8730 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8596 1.8475 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5825 -0.4499 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8849 0.9104 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9525 -1.6284 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0280 -1.9677 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6366 -0.4216 2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8799 -1.9623 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1731 -2.8514 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1759 -0.4475 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8912 0.6848 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0065 -0.2903 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4151 -1.9437 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0093 0.4927 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4645 1.2469 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8698 -0.3262 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2501 -0.4413 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6919 3.0081 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1040 2.9465 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4924 1.4387 -2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9234 2.1110 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5625 -3.2520 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1068 1.0061 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1159 -3.2816 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8337 -2.0771 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7962 -2.5027 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0667 1.8353 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7747 1.8103 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8351 2.4730 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8112 2.1964 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0505 -1.9386 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0838 2.9084 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3711 -1.1910 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 26 2 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 24 1 0 0 0 0
6 26 1 0 0 0 0
6 57 1 0 0 0 0
7 25 3 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 31 1 0 0 0 0
9 29 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 54 1 0 0 0 0
22 24 2 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 62 1 0 0 0 0
33 35 2 0 0 0 0
33 63 1 0 0 0 0
34 36 2 0 0 0 0
34 64 1 0 0 0 0
35 36 1 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-chlorophenyl)-N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide
4.2 InChl
InChI=1S/C27H29ClN6O2/c1-19-25(18-30-34(19)24-5-2-21(28)3-6-24)27(35)31-22-4-7-26(20(16-22)17-29)33-10-8-23(9-11-33)32-12-14-36-15-13-32/h2-7,16,18,23H,8-15H2,1H3,(H,31,35)
4.3 InChlKey
BWZNJVZTAWBIFG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)NC3=CC(=C(C=C3)N4CCC(CC4)N5CCOCC5)C#N
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
