3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
2.6913 0.9359 -1.9803 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5854 1.9576 -0.2118 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7432 -0.2865 0.4908 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4880 -0.7851 1.7125 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8629 1.6207 -0.0984 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2463 -2.4648 -2.5114 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3880 1.1351 0.8665 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5333 0.6835 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2614 1.9201 -0.7732 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7360 0.4545 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4445 2.6237 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5417 3.0465 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7255 0.4632 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2605 -0.3292 1.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7945 1.1043 -1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0108 -0.5762 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6189 -0.6723 3.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7126 1.4564 -0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0990 -1.9964 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1676 1.1885 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4619 -0.2244 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0635 -2.2574 -1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0821 -0.4778 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1151 -1.2836 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3558 -1.7904 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3887 -2.5961 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0090 -2.8496 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8380 0.9361 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1152 -0.1571 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1464 0.3304 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3197 1.9722 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1082 3.2796 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 4.0833 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7082 2.3245 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9361 1.7478 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6797 1.7442 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8333 0.3601 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7878 -0.4299 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1989 0.1607 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6832 -1.2143 3.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2611 -1.3051 3.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3914 0.2342 3.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0008 -2.7269 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0903 -2.1441 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7803 2.0423 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9051 1.8760 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2366 1.2893 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3555 0.3387 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6348 -1.1016 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8383 -1.9878 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1194 -3.4210 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2220 -3.8716 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
2 34 1 0 0 0 0
3 4 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 14 2 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
5 45 1 0 0 0 0
6 22 3 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 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 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 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-3-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
4.2 InChl
InChI=1S/C21H25N5O/c1-15-20(16(2)26(25-15)12-6-11-22)18-9-10-19(13-18)24-21(27)23-14-17-7-4-3-5-8-17/h3-5,7-10,18-19H,6,12-14H2,1-2H3,(H2,23,24,27)/t18-,19-/m1/s1
4.3 InChlKey
APCQHUZDCMJDFU-RTBURBONSA-N
4.4 Canonical SMILES
CC1=C(C(=NN1CCC#N)C)[C@H]2C[C@@H](C=C2)NC(=O)NCC3=CC=CC=C3
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
