3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
7.5973 -3.0199 -1.6805 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.3782 -0.5028 0.1196 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2742 0.7627 -0.1327 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0669 2.0005 -0.6136 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6381 0.8165 0.3094 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0366 -0.3790 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0426 -0.9756 0.4651 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1115 1.0169 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3000 0.4860 1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6190 -0.4823 1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1351 0.1308 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7440 2.1501 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4028 -1.3035 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1214 -1.2358 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1194 3.4107 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7900 -0.8225 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5694 0.2462 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2931 0.3288 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5719 -1.5272 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3599 0.0699 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7325 0.5490 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5780 0.7750 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8568 -1.0811 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8807 -0.9201 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5525 0.8953 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8808 0.9269 -1.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8218 -0.4673 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1752 -1.4374 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8470 0.3779 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1583 -0.7886 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0929 1.7306 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3561 -0.0650 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 -1.1508 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9814 -2.0691 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7163 0.9957 2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0204 -0.8517 2.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5070 -0.5656 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2926 -1.2722 1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3056 -2.3584 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1516 -1.9814 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9718 -1.4090 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2258 -1.4321 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6113 3.8989 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8572 4.1151 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3813 3.2210 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6933 0.8861 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1919 -2.4242 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9382 1.4622 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9542 1.6739 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4480 -1.6451 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1215 -1.4218 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3264 1.8027 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8679 1.3627 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1258 1.6659 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7695 0.0574 -2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7445 -0.7309 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8186 -0.0461 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7473 -1.3924 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6122 0.8825 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1716 -1.1789 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
2 37 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 34 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 24 2 0 0 0 0
17 25 1 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
19 23 2 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 28 1 0 0 0 0
24 51 1 0 0 0 0
25 29 2 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-propan-2-ylphenyl)methyl]cyclopent-2-en-1-amine
4.2 InChl
InChI=1S/C26H30BrN3/c1-17(2)21-10-8-20(9-11-21)16-28-24-13-12-22(14-24)26-18(3)29-30(19(26)4)25-7-5-6-23(27)15-25/h5-13,15,17,22,24,28H,14,16H2,1-4H3/t22-,24-/m1/s1
4.3 InChlKey
GLYDLBUKECYOHY-ISKFKSNPSA-N
4.4 Canonical SMILES
CC1=C(C(=NN1C2=CC(=CC=C2)Br)C)[C@H]3C[C@@H](C=C3)NCC4=CC=C(C=C4)C(C)C
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
