3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
7.7406 0.5490 -2.2515 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9678 0.4117 1.8244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6181 -0.0168 0.4963 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6452 -1.8519 1.3254 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0815 0.8683 0.1992 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1064 0.3124 -0.1919 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4677 0.6563 -0.1609 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6087 1.3625 -0.2356 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7273 -0.9506 0.3927 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8934 -0.4231 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1283 -1.0739 0.1809 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3725 -1.2586 1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 -0.5701 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0812 0.2946 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5936 0.4267 1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0505 1.3208 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0952 -0.0500 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3633 1.4180 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1157 1.2954 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2006 -0.1222 -1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3700 1.0349 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8130 2.7125 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2025 2.6179 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5053 -0.7291 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1852 3.7146 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4051 -1.3951 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6423 -1.4471 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4419 -2.7792 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6793 -2.8311 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5790 -3.4971 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3867 -1.8962 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9619 0.6714 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7820 -0.7077 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5948 -1.7796 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5331 -0.3564 2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8011 -1.9782 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0752 -0.7850 2.3548 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8257 -1.5115 0.9296 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2737 -0.6163 -1.3329 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8499 0.7332 -1.4801 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3133 -1.8717 2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2586 1.2995 2.0842 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4005 -0.0507 2.0785 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6548 2.2896 -0.4124 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4804 1.4641 -1.7425 H 1 0 0 0 0 0 0 0 0 0 0 0
7.3148 1.2565 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7010 2.2867 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2389 -1.2127 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3359 0.2458 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0171 1.9136 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9408 0.1993 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2197 3.5956 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6946 3.7733 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9402 3.5613 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7050 4.6810 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 -0.8909 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5117 -0.9593 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5946 -3.2954 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5640 -3.3907 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6097 -4.5741 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 17 2 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 41 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 24 1 0 0 0 0
8 23 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 17 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 58 1 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
M ISO 8 37 2 38 2 39 2 40 2 42 2 43 2 44 2 45 2
4. 国际命名与标识
4.1 IUPAC Name
[(2S,4S)-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
4.2 InChl
InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1/i7D2,8D2,9D2,10D2
4.3 InChlKey
WGRQANOPCQRCME-POOPOPQESA-N
4.4 Canonical SMILES
CC1=NN(C(=C1)N2CCN(CC2)C3CC(NC3)C(=O)N4CCSC4)C5=CC=CC=C5
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1[C@H]2C[C@H](NC2)C(=O)N3CCSC3)([2H])[2H])([2H])[2H])C4=CC(=NN4C5=CC=CC=C5)C)([2H])[2H])[2H]
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
