3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 0 0 0 0 0 0999 V2000
3.6503 0.2952 -1.2967 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.7773 0.8892 -1.6546 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0936 3.4867 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6169 2.3354 1.3155 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6056 -5.4327 -0.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0308 -1.1098 1.2594 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0419 0.8028 0.7231 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3795 -0.3245 -1.3011 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2300 2.1585 1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2706 1.3669 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6483 -0.0714 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5868 -0.6013 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5543 -2.3103 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5387 -2.0178 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0194 -0.9687 2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5206 3.3637 2.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7001 1.2318 2.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6769 0.4268 -2.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4631 2.6477 1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 -3.6195 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2403 -3.0822 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3722 -0.6817 1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9317 -4.3969 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3734 1.1693 -2.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5018 1.2049 -3.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3789 -0.9842 -3.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9442 -4.6590 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0757 0.4620 2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9194 -1.5598 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1648 4.0212 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3263 0.7275 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1701 -1.2943 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8736 -0.1506 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5894 4.9233 -1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1713 0.1247 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2413 1.0421 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5991 -0.0506 -1.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5794 0.6355 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1639 1.9041 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2699 1.4245 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2653 -0.1867 2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0809 -1.8832 2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 3.9556 3.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1031 4.0307 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6965 3.0424 3.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8762 0.9055 3.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2553 0.3563 2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3923 1.7718 3.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4673 -3.8415 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0170 -2.8872 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6951 0.6104 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8145 1.3254 -3.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5565 2.1682 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9484 1.3122 -4.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7433 2.2149 -3.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4427 0.6936 -4.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9105 -0.9282 -4.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6706 -1.5304 -2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2894 -1.5821 -3.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7153 -5.6861 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6660 1.1532 2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3964 -2.4619 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8334 4.6002 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7311 3.2083 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8460 1.6312 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5749 -2.0039 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2522 -5.0758 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8915 4.3719 -2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0229 5.7438 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3823 5.3444 -2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9471 1.5880 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7730 -0.4099 -2.8173 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 38 1 0 0 0 0
3 19 1 0 0 0 0
3 30 1 0 0 0 0
4 19 2 0 0 0 0
5 23 1 0 0 0 0
5 67 1 0 0 0 0
6 11 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 36 1 0 0 0 0
8 35 1 0 0 0 0
8 37 2 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 2 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 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
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
20 27 2 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
21 50 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
23 27 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
28 31 1 0 0 0 0
28 61 1 0 0 0 0
29 32 2 0 0 0 0
29 62 1 0 0 0 0
30 34 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 33 2 0 0 0 0
31 65 1 0 0 0 0
32 33 1 0 0 0 0
32 66 1 0 0 0 0
33 35 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
36 38 2 0 0 0 0
36 71 1 0 0 0 0
37 38 1 0 0 0 0
37 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-[3-tert-butylsulfanyl-1-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate
4.2 InChl
InChI=1S/C30H34FN3O3S/c1-7-37-28(36)30(5,6)15-25-26(38-29(2,3)4)23-14-22(35)12-13-24(23)34(25)18-19-8-10-20(11-9-19)27-32-16-21(31)17-33-27/h8-14,16-17,35H,7,15,18H2,1-6H3
4.3 InChlKey
FTTAQZAVOWQVAP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(C)(C)CC1=C(C2=C(N1CC3=CC=C(C=C3)C4=NC=C(C=N4)F)C=CC(=C2)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
