3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
3.4613 -2.6802 -0.8194 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7993 0.6856 -0.5245 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 -2.0545 0.7471 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2650 1.3529 1.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5898 -0.2077 1.6003 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3535 1.0754 -0.1740 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7793 -0.4137 0.4782 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3816 2.8801 -0.8926 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6129 -1.6630 -1.6030 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9054 -2.7801 -1.6622 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1800 -1.3741 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7980 -0.0226 0.5583 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1864 -1.3036 -1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5432 -1.8374 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6176 -2.6291 -2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9719 -3.1622 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9686 -3.0908 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8307 0.0737 1.7600 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3074 0.1926 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1502 -0.7954 2.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0956 -0.1041 3.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0563 -1.1391 3.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5761 -0.9342 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5608 1.6880 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9260 2.8197 -0.7884 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3792 4.1437 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7481 -1.0628 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8774 1.8583 -1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9685 -0.6927 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5517 0.6030 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8777 1.7449 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7919 0.7210 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4440 3.0048 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3582 1.9808 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6843 3.1228 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4391 -2.1272 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 0.0572 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1918 -1.0467 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8813 -0.5368 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5048 -1.9496 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3145 -1.0911 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6707 -2.5247 -3.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8601 -3.3942 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2929 -3.9582 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9737 -3.4304 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7503 -2.3975 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2146 -4.0743 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0430 1.0926 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7651 -1.6691 2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7678 -0.0363 3.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1160 -0.4236 3.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9022 0.8386 3.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1670 -1.1034 4.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4143 -2.1479 3.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8452 1.4238 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4799 2.6414 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0247 0.5383 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2885 4.1009 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6244 4.9681 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7820 4.3839 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6619 3.7928 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9689 1.9219 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4882 1.9965 -2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6295 0.8485 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9130 1.6755 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3303 -0.1585 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9200 3.8939 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3238 2.0729 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1254 4.1037 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 27 1 0 0 0 0
2 19 2 0 0 0 0
3 23 2 0 0 0 0
4 24 2 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
6 55 1 0 0 0 0
7 23 1 0 0 0 0
7 27 1 0 0 0 0
7 57 1 0 0 0 0
8 25 1 0 0 0 0
8 28 1 0 0 0 0
8 61 1 0 0 0 0
9 10 2 0 0 0 0
9 29 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
12 19 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 29 2 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 65 1 0 0 0 0
32 34 2 0 0 0 0
32 66 1 0 0 0 0
33 35 2 0 0 0 0
33 67 1 0 0 0 0
34 35 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1
4.3 InChlKey
WZRFLSDVFPIXOV-LRQRDZAKSA-N
4.4 Canonical SMILES
CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2C(=O)NC3=C(N=NS3)C4=CC=CC=C4)NC
4.5 lsomeric SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3=C(N=NS3)C4=CC=CC=C4)NC
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
