3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 0 0 0 0 0 0999 V2000
-1.8442 3.9243 1.0157 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6480 -3.9456 -3.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0347 1.0431 2.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4325 5.1147 0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6538 3.8652 2.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3269 -1.4070 -0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3997 -0.0588 -0.9343 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5529 0.3569 0.5529 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7485 2.5540 0.5239 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6832 -1.4207 -0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2241 0.3993 -1.5641 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3366 -2.7650 -1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7029 -1.0024 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3833 -1.8068 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9176 -2.2266 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1218 -1.5158 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6489 -1.9237 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5953 -3.0068 -2.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7226 1.2755 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5837 -2.2648 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6625 -3.2581 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2977 3.6175 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3810 -3.0507 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3510 -1.8658 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1413 -3.7730 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5065 2.8552 -1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1711 3.1228 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1975 -0.3310 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5314 1.5516 -2.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0419 4.0884 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6808 2.8991 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2284 -4.3227 2.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1925 3.8410 -1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9151 2.6518 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5066 -3.2149 2.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4096 -3.7288 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5405 -0.9889 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3922 -0.8687 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3837 -2.2441 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1722 -2.9520 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7669 -1.3141 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8613 -0.7924 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2744 -2.4403 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6378 -2.8715 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6477 -1.4882 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4958 -2.0824 -3.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5989 -3.4150 -2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0420 0.6432 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8307 -4.0864 -4.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3868 2.6786 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1134 -1.6592 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3055 -2.7263 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4162 -3.7302 0.4486 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3574 -4.8373 1.4196 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2847 2.8368 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7649 3.6909 -2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7890 1.5771 -3.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5178 1.4162 -2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7924 4.6434 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5034 2.5179 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7694 -3.8753 2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4527 -4.9733 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9247 -4.9490 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2513 0.1235 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3791 4.2098 -2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6685 2.0914 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1869 -3.2968 3.3909 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4061 -3.7695 2.7769 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2378 -2.1602 2.4138 H 1 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 9 1 0 0 0 0
1 22 1 0 0 0 0
2 18 1 0 0 0 0
2 49 1 0 0 0 0
3 19 2 0 0 0 0
6 24 2 0 0 0 0
7 28 2 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
8 48 1 0 0 0 0
9 19 1 0 0 0 0
9 50 1 0 0 0 0
10 20 1 0 0 0 0
10 24 1 0 0 0 0
10 28 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 64 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 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 21 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 2 0 0 0 0
21 32 1 0 0 0 0
22 30 2 0 0 0 0
22 31 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 35 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 33 2 0 0 0 0
27 34 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 33 1 0 0 0 0
30 59 1 0 0 0 0
31 34 2 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
M ISO 5 53 2 54 2 67 2 68 2 69 2
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[4-[[4-(hydroxymethyl)cyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carboxamide
4.2 InChl
InChI=1S/C24H34N4O6S/c1-3-21-16(2)14-28(22(21)30)24(32)25-13-12-17-6-10-20(11-7-17)35(33,34)27-23(31)26-19-8-4-18(15-29)5-9-19/h6-7,10-11,18-19,29H,3-5,8-9,12-15H2,1-2H3,(H,25,32)(H2,26,27,31)/i1D3,3D2
4.3 InChlKey
YUNQMQLWOOVHKI-WNWXXORZSA-N
4.4 Canonical SMILES
CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)CO)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)CO)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
