3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 87 0 1 0 0 0 0 0999 V2000
-3.4373 -2.6128 -3.0544 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2116 -1.5360 -1.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9346 -2.8078 2.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3708 1.3933 -0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7675 -0.3635 -1.9587 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3401 1.4809 -2.7960 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2710 1.4573 2.9412 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2459 -2.4249 0.3216 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1071 -1.2886 0.5668 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3718 -0.9617 -1.0663 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8320 -0.6145 0.3701 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 0.2012 1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7608 -1.2260 1.0538 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8230 0.5388 2.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9351 1.2041 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4833 1.9793 3.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5962 2.6437 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0470 2.9724 2.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1268 -3.0964 -0.6396 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1048 -1.7400 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6571 -2.6881 1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9843 -4.0283 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0262 -3.3392 1.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9670 -2.1448 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1005 -2.0813 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4218 -1.9940 0.3880 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1086 -0.3723 -2.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4762 -2.8762 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2527 -1.1142 -3.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0964 0.0118 1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9726 0.0994 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6720 0.9357 -1.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5413 2.2005 -1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5040 1.7300 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6037 1.5313 -2.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9990 3.5930 -1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2067 2.2707 -2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9714 1.2193 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8799 2.9770 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8148 1.9554 1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7233 3.7131 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1908 3.2023 1.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7325 0.2900 1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6822 -1.8829 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9063 0.3915 2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3479 -0.1402 3.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5501 1.0077 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0288 1.1475 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6063 2.0942 3.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8796 2.2033 4.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 3.3337 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4866 2.7971 0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7284 3.9874 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 2.9585 2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4894 -3.6857 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.7688 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9362 -3.3852 2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4732 -4.9932 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9838 -4.2231 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8057 -2.5677 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2346 -4.0287 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3262 -0.8240 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2466 -2.3491 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6216 -2.6470 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1872 -3.9313 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4433 -2.7619 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7782 -0.8656 -4.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3830 -0.3231 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1104 -0.2567 1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0322 1.1012 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4463 1.1781 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9986 2.2451 -3.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2491 0.6829 -3.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2605 4.0523 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1529 4.2567 -2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9347 3.5347 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9462 1.3741 -3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2200 3.0868 -3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3826 2.4613 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4632 0.2498 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5091 3.3837 -1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2356 4.6831 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0649 3.7800 2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6713 0.5852 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 29 1 0 0 0 0
2 20 2 0 0 0 0
3 25 2 0 0 0 0
4 31 1 0 0 0 0
4 33 1 0 0 0 0
5 31 2 0 0 0 0
6 32 2 0 0 0 0
7 40 1 0 0 0 0
7 84 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
9 62 1 0 0 0 0
10 24 2 0 0 0 0
10 27 1 0 0 0 0
11 26 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 43 1 0 0 0 0
13 20 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
19 55 1 0 0 0 0
21 23 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 23 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
25 26 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
27 29 2 0 0 0 0
27 32 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
33 37 1 0 0 0 0
34 38 2 0 0 0 0
34 39 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
38 40 1 0 0 0 0
38 80 1 0 0 0 0
39 41 2 0 0 0 0
39 81 1 0 0 0 0
40 42 2 0 0 0 0
41 42 1 0 0 0 0
41 82 1 0 0 0 0
42 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
4.2 InChl
InChI=1S/C31H42N4O6S/c1-19(34(5)30(40)41-31(2,3)4)27(38)33-25(20-11-7-6-8-12-20)29(39)35-16-10-15-24(35)28-32-23(18-42-28)26(37)21-13-9-14-22(36)17-21/h9,13-14,17-20,24-25,36H,6-8,10-12,15-16H2,1-5H3,(H,33,38)/t19-,24-,25-/m0/s1
4.3 InChlKey
SPXBMEKMIPOEMC-LQGLAIQGSA-N
4.4 Canonical SMILES
CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2C3=NC(=CS3)C(=O)C4=CC(=CC=C4)O)N(C)C(=O)OC(C)(C)C
4.5 lsomeric SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C3=NC(=CS3)C(=O)C4=CC(=CC=C4)O)N(C)C(=O)OC(C)(C)C
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
