3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 93 0 0 0 0 0 0 0999 V2000
2.0674 -2.4570 2.2384 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7265 -4.3806 -1.7065 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9099 1.3162 -1.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1778 -5.5772 -1.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8320 3.6028 0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1903 -1.4736 -1.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0220 3.0047 0.8242 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8853 1.8327 -0.3715 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2764 -2.1714 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8204 -3.1099 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5830 -4.6271 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4697 -1.8430 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3121 -0.6945 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1360 -0.9092 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9179 -1.5456 -1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5586 -5.1877 1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8692 -5.3678 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 -1.2599 3.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3862 -4.9280 -1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6569 0.1751 -2.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3649 -0.2237 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1183 -0.7434 -1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7230 0.6492 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8806 0.8439 -2.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1215 -1.2660 3.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8598 -1.6849 4.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9561 0.1294 3.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9904 0.6229 -1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3560 -1.3679 -1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1004 1.3646 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4660 -0.6261 -0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3383 0.7401 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7280 1.0749 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4898 1.5097 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9661 1.9174 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3478 2.6244 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7685 1.1586 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9689 1.5528 -0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4732 3.3435 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7080 2.9105 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1024 2.3557 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1967 3.4827 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1390 3.7610 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3961 4.3612 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0739 3.1160 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1909 3.9947 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0106 -2.9602 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7680 -2.8397 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1801 -2.5963 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5908 -1.1942 -2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4363 -4.9256 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5791 -6.2832 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5375 -4.8626 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0740 -5.1999 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7453 -5.0254 0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7841 -6.4498 0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0118 0.3410 -3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9868 -0.4199 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1728 1.5262 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5342 -0.6057 4.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5388 -2.2580 3.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 -0.8739 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4893 -2.6832 5.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4801 -0.9906 5.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9527 -1.6938 4.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6788 0.8409 3.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5440 0.5412 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0504 0.1399 3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0412 1.1337 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4723 -2.4312 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7987 -4.5777 -2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9618 2.4310 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4043 -1.1581 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0325 0.0216 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1980 1.3592 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3842 2.9506 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9712 0.3217 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8842 0.6719 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3806 4.2117 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9042 2.0949 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1530 4.6271 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2701 5.1304 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5633 4.8539 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2987 3.7834 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0800 3.1430 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2410 2.0876 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2017 3.9954 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0452 5.0326 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1629 3.6483 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 71 1 0 0 0 0
3 23 1 0 0 0 0
3 33 1 0 0 0 0
4 19 2 0 0 0 0
5 40 1 0 0 0 0
5 45 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 35 2 0 0 0 0
7 43 1 0 0 0 0
8 37 1 0 0 0 0
8 40 2 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 11 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
15 22 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
20 24 2 0 0 0 0
20 57 1 0 0 0 0
21 23 2 0 0 0 0
21 58 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
23 24 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 30 1 0 0 0 0
28 69 1 0 0 0 0
29 31 2 0 0 0 0
29 70 1 0 0 0 0
30 32 2 0 0 0 0
30 72 1 0 0 0 0
31 32 1 0 0 0 0
31 73 1 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 36 1 0 0 0 0
34 37 2 0 0 0 0
35 38 1 0 0 0 0
36 39 2 0 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
38 41 2 0 0 0 0
38 78 1 0 0 0 0
39 40 1 0 0 0 0
39 79 1 0 0 0 0
41 42 1 0 0 0 0
41 80 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
43 81 1 0 0 0 0
44 82 1 0 0 0 0
44 83 1 0 0 0 0
44 84 1 0 0 0 0
45 46 1 0 0 0 0
45 85 1 0 0 0 0
45 86 1 0 0 0 0
46 87 1 0 0 0 0
46 88 1 0 0 0 0
46 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxypyridin-3-yl)phenyl]methyl]-5-[(5-methylpyridin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
4.2 InChl
InChI=1S/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43)
4.3 InChlKey
DFQGDHBGRSTTHX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=NC=C(C=C1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OCC5=NC=C(C=C5)C)C(=C3CC(C)(C)C(=O)O)SC(C)(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
