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
0.2832 -4.4209 0.9752 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1951 3.1137 -2.3648 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8964 2.5013 -0.2842 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4583 -1.7533 2.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 -5.7454 0.3845 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1770 -4.2864 2.4217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9992 1.6434 -0.5350 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3028 1.7161 -0.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0572 -1.6265 0.3782 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5708 -3.4331 0.4243 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2043 2.4407 -0.1342 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4262 0.5561 -1.5224 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6659 -0.3883 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6928 0.9243 -1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9542 0.8203 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1621 -0.3672 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2075 0.9524 -1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4445 -0.2324 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3314 2.2416 -1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9933 -2.2113 1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7462 3.5436 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5259 4.1823 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3983 3.5585 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1016 -3.6270 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7951 2.4210 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0236 3.8332 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5057 -1.6674 -1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0774 1.5749 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3107 -2.3554 -0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1275 -0.4381 -2.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6747 5.3838 2.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5466 -4.0007 -1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7610 -2.6177 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6511 -3.3647 -1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8655 -1.9818 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 3.1102 2.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5513 -0.3331 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7902 0.7906 -2.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2984 1.7325 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 0.7570 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6357 -1.2864 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6346 0.4556 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7024 0.1271 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7390 1.8765 -1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5257 -0.1200 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1627 -1.1666 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3922 -2.0686 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6050 3.9823 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1019 -3.7708 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2996 4.2108 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4183 3.1560 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1774 4.9105 1.2815 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6624 3.5435 0.3067 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0505 -2.3775 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2046 -1.3838 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0299 0.0115 -2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4659 -0.7170 -3.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3015 5.1502 2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7126 5.7452 2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1454 6.1992 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0432 -4.7791 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4303 -2.3059 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4146 0.4949 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9866 -3.6618 -2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3703 -1.1976 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3835 2.0248 2.3009 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5381 3.3326 2.6056 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0970 3.4232 3.2811 H 1 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 10 1 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
2 48 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
7 25 2 0 0 0 0
8 28 2 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
9 47 1 0 0 0 0
10 20 1 0 0 0 0
10 49 1 0 0 0 0
11 21 1 0 0 0 0
11 25 1 0 0 0 0
11 28 1 0 0 0 0
12 28 1 0 0 0 0
12 30 1 0 0 0 0
12 63 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 2 0 0 0 0
22 31 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 32 2 0 0 0 0
24 33 1 0 0 0 0
26 36 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
29 34 2 0 0 0 0
29 35 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 34 1 0 0 0 0
32 61 1 0 0 0 0
33 35 2 0 0 0 0
33 62 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 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
4-[[4-[2-[[3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carbonyl]amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C24H32N4O7S/c1-3-20-15(2)14-28(21(20)29)24(33)25-13-12-16-4-10-19(11-5-16)36(34,35)27-23(32)26-18-8-6-17(7-9-18)22(30)31/h4-5,10-11,17-18H,3,6-9,12-14H2,1-2H3,(H,25,33)(H,30,31)(H2,26,27,32)/i1D3,3D2
4.3 InChlKey
MMZLACCSCMGVHL-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)C(=O)O)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(=O)O)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
