3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-7.0268 -3.3085 1.0128 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2806 -1.8607 -0.4388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4437 0.1816 -1.1293 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1112 0.8285 0.3524 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8795 1.8749 1.1632 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6464 0.0481 -0.4766 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2303 1.5392 0.7761 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5692 1.2650 -0.4741 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1555 -0.0730 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1056 -0.2674 -1.4079 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9994 1.2722 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4114 1.4402 -1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5045 0.6059 -2.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0173 0.4285 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5878 2.1415 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0368 -0.7013 -1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9490 3.2517 1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3851 0.2615 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4571 -0.6641 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5664 -1.0797 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4774 1.0360 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8400 -1.6463 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7510 0.4695 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9324 -0.8716 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8908 -0.4417 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3124 -1.4415 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9802 0.4213 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0282 -1.7885 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2070 -0.0622 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2550 -2.2719 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3445 -1.4089 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3235 0.8215 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0148 2.0750 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5420 -0.9177 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6805 -0.0583 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 -1.3174 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9456 2.1754 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7904 0.5785 -3.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6597 1.1688 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9313 -1.6537 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9653 -0.7277 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2263 -0.6415 -2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 2.8839 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6507 3.7561 2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5631 3.9992 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7202 -1.6844 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3536 2.0817 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6233 1.0390 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5900 1.0879 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0461 -0.6949 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6308 -1.8004 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3524 -2.2655 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8710 1.4717 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2328 -2.5174 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3632 -3.3203 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2943 -1.8008 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 19 2 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
3 39 1 0 0 0 0
4 5 1 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
5 15 2 0 0 0 0
6 19 1 0 0 0 0
6 25 1 0 0 0 0
6 48 1 0 0 0 0
7 32 3 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 23 2 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 31 2 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(3-cyanophenyl)urea
4.2 InChl
InChI=1S/C25H24ClN5O/c1-15-7-10-22(13-23(15)26)31-17(3)24(16(2)30-31)19-8-9-21(12-19)29-25(32)28-20-6-4-5-18(11-20)14-27/h4-11,13,19,21H,12H2,1-3H3,(H2,28,29,32)/t19-,21-/m1/s1
4.3 InChlKey
AONWAIPAMWWZGM-TZIWHRDSSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)N2C(=C(C(=N2)C)[C@H]3C[C@@H](C=C3)NC(=O)NC4=CC=CC(=C4)C#N)C)Cl
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
