3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 78 0 1 0 0 0 0 0999 V2000
5.6146 -1.5373 -1.0064 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0841 1.6621 -1.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9024 -0.6093 0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0613 1.4622 1.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3565 -1.1554 -2.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9021 -2.9196 -0.6747 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9036 1.7002 0.3976 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6068 1.0621 0.2665 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3395 -0.9716 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0918 0.7957 -0.7760 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8902 -4.1137 0.8896 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0488 -6.2805 1.6970 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7630 -6.0320 -0.5505 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5433 1.6278 0.2806 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5503 1.9003 0.8992 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4763 3.3860 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4635 4.0183 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5679 2.9773 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3905 1.5302 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4959 0.4487 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6905 0.6619 -0.5938 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9565 0.4402 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5957 -0.8190 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7662 -1.7862 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0171 1.0157 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7226 -3.2369 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9744 -0.5728 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4657 1.0060 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7631 -1.0462 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2593 0.6610 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4168 0.7276 -1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8687 1.4911 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8369 -0.2858 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3331 1.4212 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1219 0.9478 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8961 -5.3900 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7710 0.9344 -1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2229 1.6979 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1741 1.4194 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2693 1.7611 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 1.2665 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5279 3.8102 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8262 3.5543 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9847 4.1598 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8336 4.9902 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0576 2.9781 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3241 3.1217 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7464 0.9868 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6232 1.2614 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0774 0.8676 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5352 0.9964 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6206 -1.0045 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3493 -1.0537 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9768 -1.6172 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7205 -1.6046 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1695 -1.4679 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7598 -3.4315 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5274 -3.4065 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8882 0.4554 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5552 -2.0007 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6560 1.0502 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1162 0.3488 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1937 1.7277 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4442 -0.6652 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5454 2.3805 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5026 0.7135 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5258 2.0758 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4416 1.5908 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0786 2.8323 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1799 1.4998 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0552 -7.2822 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1583 -5.9583 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7829 -7.0444 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6399 -5.5263 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8365 1.9800 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2332 1.4266 -0.4310 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 9 1 0 0 0 0
1 27 1 0 0 0 0
2 19 2 0 0 0 0
3 20 2 0 0 0 0
4 25 2 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
8 19 1 0 0 0 0
8 21 1 0 0 0 0
8 48 1 0 0 0 0
9 22 1 0 0 0 0
9 56 1 0 0 0 0
10 25 1 0 0 0 0
10 28 1 0 0 0 0
10 59 1 0 0 0 0
11 26 1 0 0 0 0
11 36 2 0 0 0 0
12 36 1 0 0 0 0
12 71 1 0 0 0 0
12 72 1 0 0 0 0
13 36 1 0 0 0 0
13 73 1 0 0 0 0
13 74 1 0 0 0 0
14 39 1 0 0 0 0
14 75 1 0 0 0 0
14 76 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 33 1 0 0 0 0
29 60 1 0 0 0 0
30 34 2 0 0 0 0
30 61 1 0 0 0 0
31 37 1 0 0 0 0
31 62 1 0 0 0 0
32 38 2 0 0 0 0
32 63 1 0 0 0 0
33 35 2 0 0 0 0
33 64 1 0 0 0 0
34 35 1 0 0 0 0
34 65 1 0 0 0 0
35 40 1 0 0 0 0
37 39 2 0 0 0 0
37 66 1 0 0 0 0
38 39 1 0 0 0 0
38 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-(4-aminoanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C26H36N8O5S/c1-17-6-12-20(13-7-17)40(38,39)31-16-23(35)34-15-3-5-22(34)25(37)33-21(4-2-14-30-26(28)29)24(36)32-19-10-8-18(27)9-11-19/h6-13,21-22,31H,2-5,14-16,27H2,1H3,(H,32,36)(H,33,37)(H4,28,29,30)
4.3 InChlKey
LHIXVSSUGJJLKZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC3=CC=C(C=C3)N
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
