3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-0.3704 0.6230 -2.4716 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5782 -1.0543 -0.3269 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2121 -2.5544 0.1295 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7535 1.6784 1.8420 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2988 2.4561 2.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8422 0.2346 2.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5827 0.8117 0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2907 1.6058 -0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9683 0.6561 -1.0477 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8869 -1.4845 -0.2495 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1087 -1.0749 -0.6183 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0798 -0.0230 -0.2454 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2536 -2.4592 1.1233 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9404 -1.6747 0.2246 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4244 -0.3070 -0.0816 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8128 1.9423 -1.3183 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2149 1.8519 -0.6775 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4523 1.7271 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0089 1.2923 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8590 0.9864 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4229 0.8673 -2.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3325 0.7080 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4347 1.2365 1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1061 0.2321 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6879 -1.0340 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3384 -1.1066 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9849 -2.3271 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6310 -1.5906 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9509 -2.2192 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5366 2.9533 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8095 2.7667 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9092 0.0090 -2.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 1.7664 -2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6686 0.0990 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7306 1.2728 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8878 1.0417 -1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9572 -0.8719 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9515 -1.8423 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5726 2.4643 3.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1413 -2.7945 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7448 -1.4659 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1607 -2.9599 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0014 -2.7129 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
3 28 1 0 0 0 0
4 18 2 0 0 0 0
5 23 1 0 0 0 0
5 39 1 0 0 0 0
6 23 2 0 0 0 0
7 24 2 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
12 15 1 0 0 0 0
12 26 2 0 0 0 0
13 14 1 0 0 0 0
13 27 2 0 0 0 0
15 28 2 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
24 25 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
27 40 1 0 0 0 0
28 29 1 0 0 0 0
29 41 1 0 0 0 0
29 42 1 0 0 0 0
29 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S,7S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m0/s1
4.3 InChlKey
MLYYVTUWGNIJIB-CABZTGNLSA-N
4.4 Canonical SMILES
CC1=NN=C(S1)SCC2=C(N3[C@H]([C@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O
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
