3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
4.8306 -1.2436 2.2888 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 0.5057 -1.6487 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3726 -0.6069 1.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7542 -0.0842 -0.1345 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2716 1.9413 -0.0643 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2108 -1.7926 -0.1068 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6269 4.1343 -1.2674 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3211 -3.1528 2.2385 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2130 -0.1410 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3137 -0.7331 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3180 1.2278 -0.5131 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2015 -1.1242 -1.4184 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7756 -0.6821 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7799 1.2750 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6640 -1.0698 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8630 0.6820 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7453 -1.6568 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7482 0.2939 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2062 0.4850 -1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2003 -1.4172 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1866 0.9675 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 -1.2263 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5513 2.4434 0.4383 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6260 -1.6131 0.2207 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1491 2.5171 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0451 -2.5341 -1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1837 3.1289 1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3525 -2.0081 -1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7635 3.6304 1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4344 -3.0609 -1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1526 3.3888 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0147 -2.4740 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7140 2.2347 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5149 -1.7838 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4596 -1.6990 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4547 -0.0562 1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4704 1.7370 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5024 1.9506 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 -0.7261 -2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 -2.0985 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5884 1.3477 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9604 0.6636 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8401 -1.7297 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3871 -2.6788 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3800 0.6807 -2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8427 0.2658 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5495 -0.6486 3.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1467 -0.2410 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6963 1.3673 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6761 -1.9944 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 -2.0437 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2368 1.6080 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8173 -0.5686 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2770 1.7686 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5983 2.9100 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6775 -1.8672 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3377 -3.3582 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1636 2.3870 2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8678 3.9317 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4098 -1.1453 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3695 -2.3807 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7912 4.5636 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2101 3.8179 2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5965 -4.0300 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5931 -3.1896 -2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 47 1 0 0 0 0
2 21 2 0 0 0 0
3 22 2 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
5 25 1 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
6 26 1 0 0 0 0
7 31 3 0 0 0 0
8 32 3 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 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
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
23 27 1 0 0 0 0
23 31 1 0 0 0 0
23 52 1 0 0 0 0
24 28 1 0 0 0 0
24 32 1 0 0 0 0
24 53 1 0 0 0 0
25 29 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 30 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 29 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 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
30 64 1 0 0 0 0
30 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
4.2 InChl
InChI=1S/C24H33N5O3/c25-12-19-3-1-5-28(19)21(30)14-27(15-22(31)29-6-2-4-20(29)13-26)23-8-17-7-18(9-23)11-24(32,10-17)16-23/h17-20,32H,1-11,14-16H2/t17?,18?,19-,20-,23?,24?/m0/s1
4.3 InChlKey
UBWUDDDAHPQAQV-SLICPZRKSA-N
4.4 Canonical SMILES
C1CC(N(C1)C(=O)CN(CC(=O)N2CCCC2C#N)C34CC5CC(C3)CC(C5)(C4)O)C#N
4.5 lsomeric SMILES
C1C[C@H](N(C1)C(=O)CN(CC(=O)N2CCC[C@H]2C#N)C34CC5CC(C3)CC(C5)(C4)O)C#N
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
