3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 92 0 1 0 0 0 0 0999 V2000
-0.3853 -3.1162 0.5010 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3999 -3.0400 -0.5327 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0626 -4.3904 1.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0205 0.1557 3.5160 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1536 4.2893 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6855 4.2745 -1.7515 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 1.3647 1.6329 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7415 -1.9859 1.7231 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4348 2.7572 -0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7715 1.3436 -2.6054 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6364 -0.6988 -2.6371 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1194 -2.4682 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5641 -0.8015 1.4174 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1874 -2.1003 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 -2.3256 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7187 2.0842 2.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8568 1.9287 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9739 0.2778 2.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 -2.2364 -2.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2044 -2.7108 2.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8869 2.2100 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3068 2.0554 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4946 -1.4476 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0214 -1.0399 1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3750 -1.5901 -2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4266 -1.8154 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7650 -0.9030 -1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4649 -0.8801 -2.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2707 -3.2140 -3.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1910 -3.8463 2.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4555 -1.5122 3.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9416 -0.0230 1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9221 -1.9175 -1.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 0.4176 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0615 3.8135 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4926 -0.2653 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2416 1.1591 1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3437 0.6746 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0927 2.0990 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6437 1.8567 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8553 5.3743 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9184 0.4233 -1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0240 5.7693 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4440 -0.5787 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0414 1.5790 3.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3458 3.0768 2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6764 1.3611 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2557 2.9248 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9347 -2.6503 -2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2538 -3.1046 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7478 -2.2994 2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6744 2.8243 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3152 1.2232 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0197 2.5630 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6769 1.0638 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3329 -2.0401 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1768 -1.0480 2.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4384 -1.3006 -3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3009 -1.7024 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6155 -0.6757 -2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -1.0112 -3.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8259 -0.2400 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3273 -0.3449 -3.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5315 -4.2078 -3.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6145 -3.3238 -4.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0893 -2.8765 -4.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0842 -4.1603 3.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0028 -4.7204 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2329 -3.5427 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4662 -1.1062 2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 -1.8078 4.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7471 -0.7060 2.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2016 -2.1497 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8103 -1.5218 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6462 -2.8567 -2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4351 0.2790 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3815 1.1586 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0676 0.8374 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2425 -1.1913 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8206 1.3600 2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3256 3.0192 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2983 2.6203 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1772 6.2265 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2210 5.0587 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5837 6.5976 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7015 4.9211 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6754 6.0693 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0395 2.2258 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1638 1.1492 -3.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1323 -0.6921 -3.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
4 18 2 0 0 0 0
5 35 1 0 0 0 0
5 41 1 0 0 0 0
6 35 2 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 51 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 35 1 0 0 0 0
10 42 1 0 0 0 0
10 88 1 0 0 0 0
10 89 1 0 0 0 0
11 42 2 0 0 0 0
11 90 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 18 1 0 0 0 0
13 24 1 0 0 0 0
13 44 1 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
15 20 1 0 0 0 0
15 26 2 0 0 0 0
16 21 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 22 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
19 49 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 50 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
24 32 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
27 33 1 0 0 0 0
27 34 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 36 1 0 0 0 0
32 37 2 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
36 38 2 0 0 0 0
36 79 1 0 0 0 0
37 39 1 0 0 0 0
37 80 1 0 0 0 0
38 40 1 0 0 0 0
38 42 1 0 0 0 0
39 40 2 0 0 0 0
39 81 1 0 0 0 0
40 82 1 0 0 0 0
41 43 1 0 0 0 0
41 83 1 0 0 0 0
41 84 1 0 0 0 0
43 85 1 0 0 0 0
43 86 1 0 0 0 0
43 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate
4.2 InChl
InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1
4.3 InChlKey
ISJSHQTWOHGCMM-NDEPHWFRSA-N
4.4 Canonical SMILES
CCOC(=O)N1CCN(CC1)C(=O)C(CC2=CC(=CC=C2)C(=N)N)NS(=O)(=O)C3=C(C=C(C=C3C(C)C)C(C)C)C(C)C
4.5 lsomeric SMILES
CCOC(=O)N1CCN(CC1)C(=O)[C@H](CC2=CC(=CC=C2)C(=N)N)NS(=O)(=O)C3=C(C=C(C=C3C(C)C)C(C)C)C(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
