3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.2584 -3.3549 0.2871 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4703 -5.1661 0.8165 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 -3.6816 -1.6816 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9942 3.0530 -1.7127 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3246 0.5380 2.1395 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4688 -1.2108 0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9508 -0.1415 1.5802 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6301 1.5777 1.8805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5610 1.6804 0.4882 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3925 2.4244 0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1273 3.0069 0.0891 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1740 2.7104 0.8662 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5626 1.4342 1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6687 1.0685 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2921 1.5233 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7625 2.6784 -1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1221 -0.1474 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5708 0.9491 -1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5347 1.8734 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6522 1.6820 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0902 0.2480 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8058 -2.4782 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1051 -0.2381 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4726 -0.5670 -1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0157 -3.6050 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5108 -1.5664 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8783 -1.8955 -1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8974 -2.3951 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7358 3.8055 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3663 3.4311 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3506 3.5795 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8762 2.4398 -3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4144 2.6338 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9948 0.1561 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3912 0.5277 -2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3290 1.7347 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4954 2.3034 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3743 2.0748 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5880 -2.4455 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8839 -2.6447 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5880 0.3984 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6761 -0.1879 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3037 -1.9558 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3997 -2.5412 -2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2127 -3.4296 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 13 2 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
7 17 2 0 0 0 0
8 19 2 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 27 2 0 0 0 0
24 42 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2,2-trichloroethyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
4.2 InChl
InChI=1S/C18H17Cl3N2O4S/c1-10-8-28-16-13(22-12(24)7-11-5-3-2-4-6-11)15(25)23(16)14(10)17(26)27-9-18(19,20)21/h2-6,13,16H,7-9H2,1H3,(H,22,24)/t13-,16-/m1/s1
4.3 InChlKey
DYSKJEHQMVZZTP-CZUORRHYSA-N
4.4 Canonical SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CC=C3)SC1)C(=O)OCC(Cl)(Cl)Cl
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
