3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
4.0135 -1.3090 -0.7384 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2961 -1.3092 0.9645 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4786 0.8795 0.5168 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 0.7743 -1.0975 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2819 1.7977 1.4783 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2920 0.6440 -0.4903 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0278 1.6025 -0.2591 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8152 0.2764 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7555 0.3122 -1.4321 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3939 1.4676 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1557 2.0118 -1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1005 1.3087 -2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3786 0.6452 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0066 2.1533 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5559 -1.6064 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7264 0.2686 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3615 -0.3236 -1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4074 3.1659 2.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2216 -0.9537 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8590 1.0413 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8415 -1.1151 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1332 -0.0865 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1065 0.4301 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0891 -1.7262 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1790 -1.3393 -1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5578 -1.0690 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5622 -3.1622 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5637 0.1471 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6146 1.0322 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7671 -1.2273 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8688 0.5427 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0214 -1.7167 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0722 -0.8317 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4341 -2.7253 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5526 2.3515 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3531 0.1665 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1569 -0.5965 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8147 -0.6753 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4195 2.8031 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3719 1.4560 -3.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2462 1.7749 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2073 -1.3406 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2959 -0.3021 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 -0.1152 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0658 4.0299 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1209 3.5271 2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5475 2.7483 2.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7867 2.1207 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9740 -1.7337 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9715 1.0556 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1222 -2.8038 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5180 -1.7048 -2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3485 -0.2714 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1469 -1.8424 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5302 -1.5688 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1734 -1.2368 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7374 0.0060 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2056 -3.4597 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9373 -3.6510 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5753 -3.5674 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2215 1.6560 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4694 2.1054 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0034 -1.9728 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6836 1.2369 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1113 -2.7950 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4700 -2.9278 1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2705 -3.2199 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7945 -3.1332 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 33 1 0 0 0 0
2 34 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
4 41 1 0 0 0 0
5 14 2 0 0 0 0
6 22 1 0 0 0 0
6 28 1 0 0 0 0
6 61 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 38 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 12 2 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
21 24 2 0 0 0 0
21 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
30 32 2 0 0 0 0
30 63 1 0 0 0 0
31 33 2 0 0 0 0
31 64 1 0 0 0 0
32 33 1 0 0 0 0
32 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(4-methoxyphenyl)urea
4.2 InChl
InChI=1S/C28H34N4O2/c1-18-26(19(2)32(31-18)24-13-8-21(9-14-24)28(3,4)5)20-7-10-23(17-20)30-27(33)29-22-11-15-25(34-6)16-12-22/h7-16,20,23H,17H2,1-6H3,(H2,29,30,33)/t20-,23-/m1/s1
4.3 InChlKey
NQDFKPDBGANTKC-NFBKMPQASA-N
4.4 Canonical SMILES
CC1=C(C(=NN1C2=CC=C(C=C2)C(C)(C)C)C)[C@H]3C[C@@H](C=C3)NC(=O)NC4=CC=C(C=C4)OC
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
