3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
4.3641 -2.8823 0.2372 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4160 -1.2514 1.0427 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3328 2.5388 -0.8822 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1396 2.1181 1.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0357 1.0230 -0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6608 -0.4499 -1.8589 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2778 0.5064 0.3121 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6223 1.4102 -0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0569 2.4088 -0.4461 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 0.3262 1.3276 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5799 1.5810 0.7316 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8825 1.7277 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2464 -0.4091 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9431 -2.2340 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1362 -1.6763 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 1.6985 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9938 1.4186 -0.6404 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3800 0.0279 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4998 -0.0038 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8935 -1.0251 -1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5716 -0.2924 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3591 -2.3352 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0374 -1.6023 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4311 -2.6237 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6346 0.4692 2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4729 2.3994 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5358 1.0541 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1770 -2.2921 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7079 -3.2455 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5912 1.5743 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7665 2.2918 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6772 3.3458 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0575 -0.8141 -1.9112 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0548 0.4763 0.9227 H 1 0 0 0 0 0 0 0 0 0 0 0
5.8021 1.3467 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8865 -3.1305 -1.7054 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8693 -1.8281 1.1000 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7929 -3.6438 -0.2031 H 1 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 12 2 0 0 0 0
4 16 2 0 0 0 0
5 18 1 0 0 0 0
5 35 1 0 0 0 0
6 18 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
9 17 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
16 17 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
M ISO 5 33 2 34 2 36 2 37 2 38 2
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R)-7-[[(2R)-2-amino-2-(2,3,4,5,6-pentadeuteriophenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1/i1D,2D,3D,4D,5D
4.3 InChlKey
QYIYFLOTGYLRGG-IMLLATIOSA-N
4.4 Canonical SMILES
C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])[C@H](C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)Cl)C(=O)O)N)[2H])[2H]
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
