3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
0.0747 1.6930 -1.8396 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.2884 2.1422 -0.7861 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3370 -1.7510 -0.5211 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3086 1.8088 1.6550 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1468 -2.2487 0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4598 -1.4455 -2.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8710 -3.4512 -0.4928 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2257 -2.6009 1.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7907 -0.1540 0.2673 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6659 2.0371 -0.3378 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1206 2.1463 1.5431 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2787 1.2012 0.5955 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7063 0.6383 0.3075 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4170 2.1296 -0.2863 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0019 -0.6889 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3977 1.1703 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6954 -0.0932 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7632 0.5184 1.3761 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2040 2.9194 -1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7832 2.7794 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4895 1.9869 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1913 3.1694 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8906 -0.4114 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0229 -1.3228 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8838 2.1128 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5421 -3.5272 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3472 1.7278 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5694 2.2892 1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1205 -2.9592 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6445 -2.9678 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5716 -4.3876 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3026 -2.0757 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9622 -2.3847 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1190 1.4176 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1493 1.0838 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9062 2.8398 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3361 0.1362 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5616 3.6291 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0059 3.4887 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6652 2.2628 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1803 3.6259 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5667 2.5365 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1596 0.9642 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5398 4.1290 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4151 3.1161 -2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5518 -1.4445 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7013 -0.3965 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3229 -0.0822 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5792 2.3718 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0237 -3.9865 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7253 -4.1774 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3450 2.1643 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4327 0.6389 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8426 1.7577 2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8014 3.3498 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6388 -4.4185 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0218 -4.8012 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4027 -5.0581 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3591 -1.9937 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9209 -1.0640 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 -2.4754 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6532 -1.3624 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8589 -2.9888 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0257 -2.3572 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 25 1 0 0 0 0
2 27 1 0 0 0 0
3 15 2 0 0 0 0
4 18 1 0 0 0 0
4 49 1 0 0 0 0
5 24 1 0 0 0 0
5 26 1 0 0 0 0
6 24 2 0 0 0 0
7 26 1 0 0 0 0
7 30 1 0 0 0 0
8 30 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 25 1 0 0 0 0
11 25 2 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
16 17 2 0 0 0 0
17 24 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 22 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 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
23 48 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2-dimethylpropanoyloxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
4.2 InChl
InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1
4.3 InChlKey
SNUDIPVBUUXCDG-QHSBEEBCSA-N
4.4 Canonical SMILES
CC1C2C(C(=O)N2C(=C1SC3CN(C3)C4=NCCS4)C(=O)OCOC(=O)C(C)(C)C)C(C)O
4.5 lsomeric SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN(C3)C4=NCCS4)C(=O)OCOC(=O)C(C)(C)C)[C@@H](C)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
