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
1.9591 -0.9228 1.6795 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2818 -3.2922 0.8942 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3146 2.5214 -1.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3746 1.7518 -1.3243 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9191 -0.1428 -2.5214 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1634 1.9686 2.3271 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3895 0.5590 -0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7096 1.3562 -1.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6179 -0.6413 -1.0456 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0818 0.8836 0.0909 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0520 1.1630 0.4875 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3511 1.3655 0.4394 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5572 -1.3025 -0.7331 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7364 -3.4428 -1.7217 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4457 0.7931 1.3930 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3585 1.7281 0.8209 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3045 1.8713 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1334 0.1123 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6764 -1.5387 1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4739 -1.0027 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8422 0.5295 -1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 1.3472 1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6190 -1.8404 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2959 0.6676 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7976 -1.3506 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3366 -0.7837 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1646 -1.7069 1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5491 -2.6149 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4967 1.3962 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6356 0.5676 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0438 1.2457 2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2663 2.6721 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0530 0.6101 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5998 -2.6306 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1920 -1.2820 2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4877 -2.9166 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6139 -2.0301 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0239 -0.2922 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8591 2.0710 -2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9815 -1.5370 2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8236 1.9024 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2097 2.1247 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7230 -4.4525 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8980 -3.0841 -2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4691 0.8397 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 27 1 0 0 0 0
2 28 1 0 0 0 0
3 17 2 0 0 0 0
4 21 1 0 0 0 0
4 39 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 45 1 0 0 0 0
9 30 2 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
11 33 1 0 0 0 0
12 24 2 0 0 0 0
13 26 1 0 0 0 0
13 28 2 0 0 0 0
14 28 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 36 1 0 0 0 0
24 26 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
26 27 2 0 0 0 0
27 40 1 0 0 0 0
29 30 1 0 0 0 0
29 41 1 0 0 0 0
29 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9+/t10-,14-/m1/s1
4.3 InChlKey
OKBVVJOGVLARMR-VINNURBNSA-N
4.4 Canonical SMILES
C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)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/OCC(=O)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
