3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
1.4807 0.4421 2.2906 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3329 -2.8344 -0.9116 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 1.1693 -2.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8181 -1.6795 -1.9448 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4693 -0.1270 -2.2497 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9549 2.1230 -1.4489 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4798 2.9290 1.1290 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1450 0.7806 -0.2573 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7591 1.4629 0.4603 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9095 1.6091 0.9669 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5409 -1.0275 0.4878 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5948 -3.1438 0.4521 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 1.5661 0.9096 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5465 2.0169 0.1059 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2209 1.2976 -1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1499 -0.1349 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1833 -0.2193 2.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6938 -0.5979 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5746 -0.6213 -1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8685 1.5784 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8101 -1.5226 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 0.9260 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3205 -1.9579 2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4144 -0.4800 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6281 -1.2726 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6034 -2.2824 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4980 2.3734 1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4933 3.1043 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8733 0.9711 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0840 -1.0924 2.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8512 0.5106 2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2376 -1.8905 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1496 -2.6607 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0223 -1.6702 3.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0668 -2.0384 -2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7078 -1.0496 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1772 3.2924 1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3640 -2.8585 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6049 -4.1064 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 15 2 0 0 0 0
4 19 1 0 0 0 0
4 35 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 10 1 0 0 0 0
7 37 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 29 1 0 0 0 0
10 22 2 0 0 0 0
11 24 1 0 0 0 0
11 26 2 0 0 0 0
12 26 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 32 1 0 0 0 0
22 24 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 25 2 0 0 0 0
25 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1
4.3 InChlKey
RTXOFQZKPXMALH-GHXIOONMSA-N
4.4 Canonical SMILES
C=CC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O
4.5 lsomeric SMILES
C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)SC1)C(=O)O
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
