3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
-5.4275 -4.1790 -1.2351 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.0396 1.3213 -0.3444 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0443 -0.7218 1.9982 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7480 3.1108 0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6310 0.1675 0.7944 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8791 0.9662 0.3194 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4794 0.1294 1.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5264 -2.2448 0.3189 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7607 -0.0153 0.2031 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0401 -0.0723 0.6108 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6453 0.3198 0.1213 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4916 -0.9549 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9193 -0.4447 -0.0684 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5544 1.3409 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3976 1.4179 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4056 -0.9229 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7227 1.2881 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7302 -1.1309 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8742 -1.1398 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8800 1.9016 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8598 0.0611 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4862 -3.0061 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2460 -2.8321 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4581 -3.6875 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1306 2.2126 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6013 0.0532 2.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9364 -0.0300 1.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7030 3.2081 -1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4839 2.9346 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3091 1.3704 -1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4740 -0.0375 -1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1522 -0.0713 2.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3408 0.6150 -1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3215 -0.7108 -2.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0551 0.5941 -3.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0359 -0.7318 -3.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9026 -0.0792 -3.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5039 0.6088 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4014 -1.4684 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2096 -1.6688 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2177 -0.4733 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5606 1.2440 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3236 2.3765 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8474 2.2394 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5829 1.7114 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6004 -0.7195 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8696 -1.8763 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5344 1.1764 2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3036 2.2082 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3137 -1.8953 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5426 -1.5044 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9163 -3.7439 1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0032 -2.3565 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3842 -2.0847 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2189 -3.2061 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9559 -4.5439 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2169 -2.9835 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2278 0.1009 3.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5805 3.7084 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1764 2.7007 -2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0526 4.0118 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4697 3.4079 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7952 3.7362 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5176 2.2323 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1891 1.9847 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0424 0.8146 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5846 0.6213 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7136 -0.9936 2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8041 0.7788 2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9084 -0.0321 3.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7051 1.2424 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2065 -1.2380 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1858 1.1219 -3.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6949 -1.2570 -4.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6830 -0.0912 -4.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 31 1 0 0 0 0
10 27 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 19 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
21 26 2 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 27 1 0 0 0 0
26 58 1 0 0 0 0
27 32 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 35 1 0 0 0 0
33 71 1 0 0 0 0
34 36 2 0 0 0 0
34 72 1 0 0 0 0
35 37 2 0 0 0 0
35 73 1 0 0 0 0
36 37 1 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C27H38N6O3S/c1-20-16-24(33(28-20)21-8-6-5-7-9-21)30-12-10-29(11-13-30)22-17-23(25(34)31-14-15-37-19-31)32(18-22)26(35)36-27(2,3)4/h5-9,16,22-23H,10-15,17-19H2,1-4H3/t22-,23-/m0/s1
4.3 InChlKey
PMBLBXYTGVIKEP-GOTSBHOMSA-N
4.4 Canonical SMILES
CC1=NN(C(=C1)N2CCN(CC2)C3CC(N(C3)C(=O)OC(C)(C)C)C(=O)N4CCSC4)C5=CC=CC=C5
4.5 lsomeric SMILES
CC1=NN(C(=C1)N2CCN(CC2)[C@H]3C[C@H](N(C3)C(=O)OC(C)(C)C)C(=O)N4CCSC4)C5=CC=CC=C5
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
