3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 73 0 1 0 0 0 0 0999 V2000
-0.8991 -2.1530 1.3870 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0219 -0.4515 2.5054 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2738 -2.8900 0.6349 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1779 -2.8682 -0.2609 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8759 -2.6215 2.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2958 -2.9312 1.1218 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8061 -0.2842 0.3202 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4473 -0.5584 1.7726 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5951 -0.8254 0.8957 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4343 4.3627 -0.0681 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3736 6.4226 -0.7580 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3941 6.4334 0.6808 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0589 0.1526 -1.4888 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2770 -0.0807 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1206 -0.8398 0.6650 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7012 0.8244 -1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5704 0.0034 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4394 0.1978 0.8671 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8215 -0.2098 1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1874 0.9980 -2.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1078 -2.2937 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2143 1.6918 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6991 -0.4530 -0.3377 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9162 -0.4937 -1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9661 -1.2873 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5755 -1.1735 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7790 0.0072 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7238 -1.9314 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1823 2.1249 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3636 -1.7987 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9198 -1.6560 -2.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0826 -2.4204 -1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4090 3.6246 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6783 -2.2788 -2.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5063 5.6568 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0620 -0.8172 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3689 0.8947 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2298 -0.5991 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2465 -0.8065 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7044 1.8258 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5177 0.9550 -2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4470 -0.9448 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6565 0.5776 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2204 -0.1080 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2349 1.9849 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1552 0.5065 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0426 1.1447 -3.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3513 1.9780 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9797 2.2359 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5080 0.2815 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9257 -0.0487 2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5152 -0.9930 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7327 0.5336 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3117 -0.0077 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4688 1.0446 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3186 1.8448 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9498 1.6006 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1074 -0.8534 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6353 -2.6086 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9371 -1.7365 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0579 -2.0784 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3771 -1.5520 -3.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1153 -2.9113 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4288 3.8578 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3146 3.8914 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1775 -2.6538 -3.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2852 -3.8411 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3346 7.4359 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0896 5.9929 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3562 7.4459 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1128 6.0306 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 8 1 0 0 0 0
1 28 1 0 0 0 0
2 19 2 0 0 0 0
3 21 1 0 0 0 0
3 67 1 0 0 0 0
4 21 2 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
8 18 1 0 0 0 0
8 51 1 0 0 0 0
9 25 1 0 0 0 0
9 27 1 0 0 0 0
9 58 1 0 0 0 0
10 33 1 0 0 0 0
10 35 2 0 0 0 0
11 35 1 0 0 0 0
11 68 1 0 0 0 0
11 69 1 0 0 0 0
12 35 1 0 0 0 0
12 70 1 0 0 0 0
12 71 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 21 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
22 29 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
23 30 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 31 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 32 2 0 0 0 0
29 33 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 34 2 0 0 0 0
31 62 1 0 0 0 0
32 34 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
4.2 InChl
InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1
4.3 InChlKey
KXNPVXPOPUZYGB-IOVMHBDKSA-N
4.4 Canonical SMILES
CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C
4.5 lsomeric SMILES
C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)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
