3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 0 0 0 0 0 0999 V2000
5.1345 -5.6210 -1.7158 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8075 2.5350 -1.4261 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3900 1.7428 0.8457 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8123 3.9168 0.3654 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4574 -0.7937 0.4906 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 -0.3676 0.9288 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2461 0.6397 0.6015 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0737 2.3065 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6177 1.2358 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2111 0.7113 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0429 1.1688 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -0.6389 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0198 0.3159 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9963 -1.1287 1.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1337 3.5254 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 1.7794 2.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9588 1.7336 -3.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5076 2.7734 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3796 0.2646 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0699 -1.6465 1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5320 -2.2548 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1038 -0.7376 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4569 -1.6774 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3495 1.1016 -3.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7743 2.7984 -4.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1263 0.6597 -3.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9009 -2.4806 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6507 -3.0526 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7661 2.0629 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3980 -3.5243 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1477 -4.0963 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0606 0.1955 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5213 -4.3321 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6040 0.8214 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5466 -0.0125 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1004 -0.8365 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5824 0.4765 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2482 -0.3464 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4775 -1.0028 -1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3485 1.1284 1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6446 -0.4942 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7369 0.9816 1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3860 0.1693 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 0.4068 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7163 1.6865 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5573 -1.5232 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8204 -0.5027 1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1160 3.3012 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4885 4.3407 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1091 3.9294 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7519 1.0287 2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9934 1.4298 2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2167 2.6013 3.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8334 1.0251 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4181 -2.3806 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0339 -2.4491 1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5099 0.2567 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4773 0.6837 -4.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1478 1.8423 -3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5324 3.5874 -4.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2140 3.2701 -4.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8627 2.3551 -5.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1280 1.0550 -2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1512 0.2734 -4.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0561 -0.2151 -2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5947 -1.8588 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5787 -2.9268 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8930 2.4175 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0784 2.8483 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4707 -3.6963 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4533 -4.7196 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8713 1.2009 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6851 0.1295 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4737 0.4445 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6644 1.0301 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2898 0.0199 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4995 -1.3441 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9466 -1.6480 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8638 1.7703 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1627 -1.1277 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3075 1.5031 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4648 0.0528 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 18 1 0 0 0 0
3 29 1 0 0 0 0
4 18 2 0 0 0 0
5 22 1 0 0 0 0
5 32 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 35 2 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 11 2 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 20 1 0 0 0 0
13 19 1 0 0 0 0
14 21 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 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 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
19 22 2 0 0 0 0
19 54 1 0 0 0 0
20 23 2 0 0 0 0
20 55 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 23 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 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 30 1 0 0 0 0
27 66 1 0 0 0 0
28 31 2 0 0 0 0
28 67 1 0 0 0 0
29 34 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 33 2 0 0 0 0
30 70 1 0 0 0 0
31 33 1 0 0 0 0
31 71 1 0 0 0 0
32 35 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 36 1 0 0 0 0
36 39 2 0 0 0 0
36 77 1 0 0 0 0
37 38 1 0 0 0 0
37 40 2 0 0 0 0
38 39 1 0 0 0 0
38 41 2 0 0 0 0
39 78 1 0 0 0 0
40 42 1 0 0 0 0
40 79 1 0 0 0 0
41 43 1 0 0 0 0
41 80 1 0 0 0 0
42 43 2 0 0 0 0
42 81 1 0 0 0 0
43 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
4.2 InChl
InChI=1S/C36H39ClN2O3S/c1-7-41-34(40)36(5,6)21-32-33(43-35(2,3)4)29-20-28(42-23-27-17-14-25-10-8-9-11-30(25)38-27)18-19-31(29)39(32)22-24-12-15-26(37)16-13-24/h8-20H,7,21-23H2,1-6H3
4.3 InChlKey
LGPVYVUYKWUSAV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(C)(C)CC1=C(C2=C(N1CC3=CC=C(C=C3)Cl)C=CC(=C2)OCC4=NC5=CC=CC=C5C=C4)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
