3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
3.9740 -1.2351 -1.0586 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1556 0.1859 -1.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5188 -2.2001 -1.9899 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6308 -0.1923 -2.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3743 -1.3653 0.8640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6695 4.9060 -2.6252 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8938 4.1984 -0.8117 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0403 4.6709 3.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3103 -1.5591 -0.8314 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.3397 -2.1600 0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 1.6540 -0.9443 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3273 -3.3389 -0.3707 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5092 -0.5039 -0.1507 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4009 -1.0679 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9610 -2.9490 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4630 -3.1547 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9437 0.3117 -1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7461 -2.2281 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5877 -1.6269 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3565 2.6568 -1.8605 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1690 2.8030 -1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6532 -0.6381 1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0058 -2.9258 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0699 3.9926 -1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6690 3.3013 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1368 -0.9481 2.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4892 -3.2359 2.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6993 -3.6936 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5547 -2.2470 3.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9827 2.3925 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8162 4.6704 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1042 -4.8484 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6443 -2.8881 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4437 2.8528 1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2772 5.1307 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5910 4.2220 2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4542 -5.1977 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9943 -3.2374 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2793 6.1972 -2.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3992 -4.3922 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3419 3.6872 4.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 0.1234 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2814 -0.2742 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8354 -1.4884 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2299 -3.1347 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4926 -3.6671 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1898 -3.0849 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1946 -4.1547 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1192 1.9600 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6011 2.3091 -2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6457 1.8365 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5336 3.4800 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7255 -3.9797 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3388 0.3816 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9621 -3.7126 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1889 -0.1781 3.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8140 -4.2474 2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9312 -2.4884 4.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8830 1.3252 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5834 5.3907 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3781 -5.4851 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4179 -1.9804 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6710 2.0923 2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3914 6.1983 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7696 -6.0970 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7316 -2.6112 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0464 6.6552 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3615 6.1162 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8690 6.8265 -3.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4504 -4.6642 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1631 3.0359 3.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4503 3.1204 4.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6843 4.2207 5.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
6 24 1 0 0 0 0
6 39 1 0 0 0 0
7 24 2 0 0 0 0
8 36 1 0 0 0 0
8 41 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
11 49 1 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
12 53 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
21 25 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 26 1 0 0 0 0
22 54 1 0 0 0 0
23 27 2 0 0 0 0
23 55 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 29 2 0 0 0 0
26 56 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 58 1 0 0 0 0
30 34 1 0 0 0 0
30 59 1 0 0 0 0
31 35 2 0 0 0 0
31 60 1 0 0 0 0
32 37 1 0 0 0 0
32 61 1 0 0 0 0
33 38 2 0 0 0 0
33 62 1 0 0 0 0
34 36 2 0 0 0 0
34 63 1 0 0 0 0
35 36 1 0 0 0 0
35 64 1 0 0 0 0
37 40 2 0 0 0 0
37 65 1 0 0 0 0
38 40 1 0 0 0 0
38 66 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
41 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
4.2 InChl
InChI=1S/C29H32N4O7S/c1-39-23-15-13-21(14-16-23)19-25(28(35)40-2)31-27(34)26-20-32(29(36)30-22-9-5-3-6-10-22)17-18-33(26)41(37,38)24-11-7-4-8-12-24/h3-16,25-26H,17-20H2,1-2H3,(H,30,36)(H,31,34)/t25-,26+/m0/s1
4.3 InChlKey
YUBBBXMHGBQODF-IZZNHLLZSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C[C@@H](C(=O)OC)NC(=O)[C@H]2CN(CCN2S(=O)(=O)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
4.5 lsomeric SMILES
-
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
