3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 0 0 0 0 0 0999 V2000
-3.9840 -1.3176 -0.8018 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3508 -1.2605 -2.0492 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7506 -2.6395 -2.2503 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4835 -0.2731 -3.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1241 -1.9150 -0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2434 -3.2337 -0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2436 -1.2165 -1.4373 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7400 2.5419 0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9137 2.5544 -1.7908 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8491 0.4642 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8277 -0.5271 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4527 -0.3962 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2422 0.2502 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4244 -0.6428 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4280 0.3991 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9893 0.9279 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4186 1.9205 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2430 0.2573 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0207 0.3625 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7489 2.1473 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4373 2.2401 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1939 1.0192 1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4657 2.8042 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7366 2.9412 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2039 -2.3539 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8334 -2.2215 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7937 -2.8564 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9888 -3.3283 1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6091 1.5144 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9439 3.1434 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4101 -2.8435 1.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3324 1.5378 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9131 0.2717 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1947 -1.5523 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8049 -0.3746 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5256 1.0554 1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1951 2.6040 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2393 2.1460 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5088 2.1504 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5822 -0.7720 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2457 0.4549 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9729 0.9247 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1963 -0.5858 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4954 2.5997 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9425 0.5679 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6427 3.7543 -0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1538 2.7290 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6230 4.0301 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8098 -0.3864 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7242 -2.1853 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1454 -1.3770 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2453 -2.9691 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8339 -3.8258 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4840 -3.4532 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0224 -4.3140 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6559 0.8829 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3731 3.9952 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9537 -3.5549 2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4139 -1.8715 2.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9528 -2.7426 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1354 0.8761 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 26 2 0 0 0 0
7 26 1 0 0 0 0
7 49 1 0 0 0 0
8 24 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 30 2 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 2 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
20 23 2 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 31 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 32 2 0 0 0 0
29 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 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
butyl N-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
4.2 InChl
InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)
4.3 InChlKey
XTEOJPUYZWEXFI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)CN3C=CN=C3
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
