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
-2.5590 -3.3761 -1.0968 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 -0.4198 -2.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3063 -4.5049 -0.5580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4111 -3.2348 -2.5390 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4668 1.2681 0.6215 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2876 -0.7291 0.7905 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6702 0.3646 -0.3022 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2200 -1.9255 -0.4674 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7820 0.9397 0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0906 -0.8906 1.4881 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8830 3.4162 1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6211 1.7630 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5758 2.6840 1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0884 2.6799 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4127 2.4590 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9307 2.4680 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0453 3.5788 3.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0156 -0.6201 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7776 1.6891 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0044 2.8587 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7186 2.8285 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9591 -3.3702 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5328 1.5973 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5967 3.7617 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9804 -3.3545 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5974 -3.3600 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1431 -0.2708 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2398 -2.1362 2.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7007 3.8870 -1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7360 -3.9737 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0961 -2.7618 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5423 -3.9685 1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 -2.7566 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8370 3.4093 -2.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8368 4.4199 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5029 1.8090 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5490 1.7162 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7207 3.2620 1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0031 3.2566 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2243 1.7128 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2729 3.4342 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4970 1.8839 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7880 1.8984 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9565 3.4467 -0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0979 2.6068 3.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9612 4.1313 3.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2015 4.1336 3.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1694 0.0921 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8426 -2.0119 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1775 1.0677 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5875 1.9784 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9038 3.7686 -0.0919 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9736 4.7878 -1.0251 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7240 -3.3977 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1261 -4.2690 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5317 -2.1082 3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2508 -2.1917 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5073 4.3514 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 4.6805 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1338 3.4272 -2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5450 -4.4471 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0535 -2.2814 -2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1717 -0.4613 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7032 -4.4387 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1875 -2.2796 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4909 3.4504 -3.0908 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0159 4.1163 -2.3701 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4087 2.4030 -2.1533 H 1 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
M ISO 5 52 2 53 2 66 2 67 2 68 2
4. 国际命名与标识
4.1 IUPAC Name
3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-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)/i1D3,4D2
4.3 InChlKey
WIGIZIANZCJQQY-SGEUAGPISA-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
[2H]C([2H])([2H])C([2H])([2H])C1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)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
