3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 70 0 0 0 0 0 0 0999 V2000
-2.5584 -3.3766 -1.0960 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3351 -0.4212 -2.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3046 -4.5060 -0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4112 -3.2353 -2.5382 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4667 1.2676 0.6203 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 -0.7281 0.7903 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6716 0.3636 -0.3018 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2202 -1.9266 -0.4662 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7823 0.9404 0.1844 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0913 -0.8904 1.4875 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8847 3.4161 1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6227 1.7618 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0899 2.6792 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5773 2.6840 1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9324 2.4667 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4144 2.4584 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0467 3.5791 3.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0168 -0.6212 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7779 1.6904 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0045 2.8600 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7187 2.8293 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 -3.3694 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5329 1.5976 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5967 3.7622 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9818 -3.3544 1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5990 -3.3603 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1436 -0.2702 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2409 -2.1362 2.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7008 3.8888 -1.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7349 -3.9727 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 -2.7614 -1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5437 -3.9682 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3756 -2.7569 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8374 3.4098 -2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8388 4.4197 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5047 1.8074 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0046 3.2557 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2254 1.7122 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5502 1.7165 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 3.2624 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9585 3.4452 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7896 1.8967 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2749 3.4334 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4986 1.8834 -0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9626 4.1315 3.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2030 4.1342 3.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0990 2.6073 3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1705 0.0915 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8424 -2.0133 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5875 1.9797 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1784 1.0695 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9734 4.7884 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9035 3.7688 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1278 -4.2690 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7255 -3.3972 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2518 -2.1914 2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5326 -2.1086 3.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5071 4.3532 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 4.6823 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1343 3.4297 -2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5439 -4.4458 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0529 -2.2812 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1721 -0.4615 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7048 -4.4382 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1887 -2.2802 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4093 2.4033 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0162 4.1165 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4916 3.4511 -3.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 22 1 0 0 0 0
2 18 2 0 0 0 0
5 23 2 0 0 0 0
6 27 2 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 48 1 0 0 0 0
8 18 1 0 0 0 0
8 49 1 0 0 0 0
9 19 1 0 0 0 0
9 23 1 0 0 0 0
9 27 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 63 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 2 0 0 0 0
20 29 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 30 2 0 0 0 0
22 31 1 0 0 0 0
24 34 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 32 2 0 0 0 0
26 33 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 32 1 0 0 0 0
30 61 1 0 0 0 0
31 33 2 0 0 0 0
31 62 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide
4.2 InChl
InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)
4.3 InChlKey
WIGIZIANZCJQQY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C
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
