3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
7.6303 -1.1934 -1.1111 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5133 -2.0831 -1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5715 5.0283 0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3248 1.7903 1.4264 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4203 0.1079 0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1451 2.1581 0.7443 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6963 -0.7268 0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1874 0.2862 -1.2415 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9430 -3.5866 1.1518 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4719 0.1504 0.9306 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4376 -3.0678 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4799 -3.2417 1.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4534 -4.2001 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5532 0.5159 -0.4252 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7166 0.8314 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1616 -1.9279 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0455 2.0630 -0.2168 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0484 3.1518 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8588 3.1629 1.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8615 4.0885 1.0855 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3865 1.5444 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8188 -3.3538 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8137 -0.2671 -2.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0439 0.8431 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5530 2.1949 -2.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4084 0.7164 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 -0.9715 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3485 -0.8323 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8364 -1.2949 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2158 -0.2408 -1.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1916 -1.1661 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5710 -0.1119 -1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0590 -0.5746 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4603 -0.4412 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0926 0.2242 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4350 0.9958 1.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8656 -0.5719 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8533 -3.6082 2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6506 -2.5501 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5940 -4.1600 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8106 -5.2080 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6649 0.4279 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4349 2.2343 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7854 2.7306 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 3.6544 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4074 2.6409 2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7745 3.6684 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2136 -0.7216 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2499 4.6416 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0857 -1.2389 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5829 -0.0209 -3.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8664 -0.3772 -3.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1749 -0.0437 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8922 0.8565 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1641 1.7359 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 2.2256 -2.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3827 2.3900 -2.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5244 3.0188 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9120 5.5709 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1587 0.8848 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 -1.3280 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4121 -1.7101 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1716 -1.7573 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8463 0.1252 -2.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5533 -1.5378 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2257 0.3617 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6527 1.6476 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9848 0.3222 2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1569 1.6309 2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9104 -0.7678 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
1 37 1 0 0 0 0
2 16 2 0 0 0 0
3 20 1 0 0 0 0
3 59 1 0 0 0 0
4 21 2 0 0 0 0
5 26 2 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 48 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 60 1 0 0 0 0
9 22 3 0 0 0 0
10 35 1 0 0 0 0
10 37 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 42 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
27 28 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 32 2 0 0 0 0
30 64 1 0 0 0 0
31 33 2 0 0 0 0
31 65 1 0 0 0 0
32 33 1 0 0 0 0
32 66 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
37 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C27H33N5O4S/c1-16-21(37-15-30-16)18-7-5-17(6-8-18)12-29-23(34)20-11-19(33)13-32(20)24(35)22(26(2,3)4)31-25(36)27(14-28)9-10-27/h5-8,15,19-20,22,33H,9-13H2,1-4H3,(H,29,34)(H,31,36)/t19-,20+,22-/m1/s1
4.3 InChlKey
NDVQUNZCNAMROD-RZUBCFFCSA-N
4.4 Canonical SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)C#N)O
4.5 lsomeric SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)C#N)O
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
