3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
-0.0123 2.9281 1.7704 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9156 -2.9959 0.8171 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1121 1.1001 -2.5023 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 -0.2421 -0.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6795 3.1108 1.8956 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3470 1.2337 -2.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0806 1.2025 -2.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6632 -2.5608 -0.4344 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1990 2.5722 -0.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3528 -4.2486 0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4300 -2.4465 -0.9953 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9535 2.1981 -0.5925 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0976 2.0408 -0.2977 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1672 1.2823 0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8542 -1.3060 1.0794 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1745 -3.3810 2.1666 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1634 3.2605 0.0027 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9905 2.7794 -0.9042 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0788 1.8641 -1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1771 1.8226 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6292 2.2087 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 2.9989 2.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0054 1.9016 1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9613 0.9253 -1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0221 1.3324 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0699 0.6565 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9033 -1.2646 -1.0220 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9884 2.8831 2.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8794 -0.7070 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3893 -0.9725 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7560 -1.4672 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4539 -2.5147 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3839 -3.0255 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0734 -4.8899 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4239 3.1813 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9714 -5.7475 1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8970 -5.7132 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5368 4.2608 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3585 3.5605 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9387 2.6047 3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1004 4.0480 2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2074 2.0413 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6125 1.3311 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9115 1.3041 2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6297 -1.3084 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4510 3.8530 2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6003 2.3491 1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9386 2.3173 3.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6668 -0.9421 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6595 -0.0066 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9900 -1.7571 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8715 -1.2197 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2719 -4.1431 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2704 2.6084 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4914 3.2571 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4554 4.1882 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0875 -3.1364 2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8276 -4.3064 2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1061 -5.1313 2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -6.2485 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7610 -6.5068 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9509 -5.0771 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0664 -6.2323 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6960 -6.4566 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 31 1 0 0 0 0
2 32 1 0 0 0 0
3 19 2 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 24 2 0 0 0 0
7 25 2 0 0 0 0
8 27 1 0 0 0 0
8 33 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 33 2 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
13 42 1 0 0 0 0
14 26 2 0 0 0 0
15 29 1 0 0 0 0
15 32 2 0 0 0 0
16 32 1 0 0 0 0
16 57 1 0 0 0 0
16 58 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
25 26 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
34 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
4.2 InChl
InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1
4.3 InChlKey
LTINZAODLRIQIX-FBXRGJNPSA-N
4.4 Canonical SMILES
CC(C)OC(=O)OC(C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CSC(=N3)N)COC
4.5 lsomeric SMILES
CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CSC(=N3)N)COC
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
