3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
-0.2272 -3.3925 0.6381 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3728 1.2716 0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 -2.0942 -1.6124 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4917 -4.4741 0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4014 0.4886 -1.6373 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4547 0.5123 -0.3741 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4397 -0.0475 -1.3540 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5570 0.9366 -1.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7739 1.5539 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9758 -1.4048 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4963 1.2904 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 -1.9184 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9946 2.5668 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5150 0.2494 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2137 2.1352 1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8002 0.7339 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4194 -3.6432 2.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8378 -3.1739 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2163 2.3797 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6433 0.5273 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0834 2.7063 1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5104 0.8535 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2304 1.9430 1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1443 -0.2438 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1137 1.8615 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1482 0.5222 -2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0899 0.7366 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9863 -1.3093 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9317 2.1496 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9954 3.0088 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2631 3.3812 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5883 0.3707 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1515 -0.5588 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4378 -0.1017 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2812 2.3782 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0119 1.4290 2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6489 3.0452 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9776 -4.5681 2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5713 -3.7263 2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9612 -2.7949 2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4036 -4.0958 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3269 -2.3424 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7398 -2.9637 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3268 2.9835 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8782 -0.3207 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8655 3.5546 1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4042 0.2600 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9057 2.1972 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 12 2 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
3 10 2 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
11 19 2 0 0 0 0
11 20 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxo-1-phenylbutan-2-yl]carbamate
4.2 InChl
InChI=1S/C17H25NO4S/c1-17(2,3)22-16(20)18-14(15(19)12-23(4,5)21)11-13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3,(H,18,20)
4.3 InChlKey
RYDSTXBEPKOGLD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=O)C=S(=O)(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
