3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-1.1597 1.7138 -0.9163 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.3544 -1.4003 -0.1609 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3799 -2.7671 0.3319 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5048 1.6905 0.8699 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7299 -2.6278 -0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 -1.4301 1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3877 1.0287 -2.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9153 2.6405 0.5827 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9981 -0.3712 -0.1568 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3928 -0.7995 -0.5160 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3305 0.9526 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4382 -0.3417 -0.3701 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1599 2.0635 0.8488 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6123 0.6510 1.1285 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8423 -0.8073 -0.5639 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7692 -0.1499 1.7432 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4301 -0.4032 -0.0504 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1371 -0.0052 -1.4785 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3491 -0.9121 -1.1520 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9174 -0.3194 1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0941 0.7720 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2809 -1.3798 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9369 0.8110 1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8072 -1.1141 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3382 -1.7433 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8065 0.2751 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1905 0.6654 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8622 -0.4973 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4093 0.7216 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6574 1.8751 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7631 1.0960 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5687 -1.5473 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3432 0.5707 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3770 1.0209 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6478 0.2551 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6202 -0.1870 1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7903 -1.3455 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7681 -0.1357 -2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7266 -1.4701 -2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4038 -1.2646 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1241 -0.1438 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3026 0.5453 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5005 1.6920 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5952 -2.3824 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5204 -1.2429 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4742 1.7382 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7952 0.5857 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6789 -1.8307 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2110 -1.2903 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7296 1.8737 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8887 2.8228 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9701 1.9649 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9053 2.0984 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5563 -0.6127 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1553 -3.3757 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9086 3.3864 1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9373 0.5623 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5075 -0.8328 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 30 1 0 0 0 0
2 15 1 0 0 0 0
2 36 1 0 0 0 0
3 25 2 0 0 0 0
4 27 2 0 0 0 0
5 32 1 0 0 0 0
5 55 1 0 0 0 0
6 32 2 0 0 0 0
7 33 2 0 0 0 0
8 13 1 0 0 0 0
8 56 1 0 0 0 0
9 17 1 0 0 0 0
9 22 1 0 0 0 0
9 27 1 0 0 0 0
10 18 1 0 0 0 0
10 25 1 0 0 0 0
10 28 1 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
11 50 1 0 0 0 0
12 19 1 0 0 0 0
12 33 1 0 0 0 0
12 54 1 0 0 0 0
13 34 2 0 0 0 0
14 35 1 0 0 0 0
14 36 2 0 0 0 0
15 35 2 0 0 0 0
16 36 1 0 0 0 0
16 57 1 0 0 0 0
16 58 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 25 1 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
26 27 1 0 0 0 0
26 31 2 0 0 0 0
28 29 2 0 0 0 0
28 32 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22,34H,1-4,6-7H2,(H,23,29)(H,32,33)(H2,21,24,26)/b8-5+,25-11-/t10-,12-,18-/m1/s1
4.3 InChlKey
VOAZJEPQLGBXGO-SDAWRPRTSA-N
4.4 Canonical SMILES
C1CNCC1N2CCC(=CC3=C(N4C(C(C4=O)NC(=O)C(=NO)C5=NSC(=N5)N)SC3)C(=O)O)C2=O
4.5 lsomeric SMILES
C1CNC[C@@H]1N2CC/C(=C\C3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\O)/C5=NSC(=N5)N)SC3)C(=O)O)/C2=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
