3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
3.0636 -1.5209 -0.4935 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8550 -2.0833 0.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6374 -1.3474 -1.8151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3660 -1.3459 -3.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1144 -0.1187 0.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 1.9905 0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6540 -1.2505 -1.0018 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5062 1.1825 0.4506 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6041 1.8126 1.6272 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8312 1.5897 2.0848 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 0.0894 0.0552 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5045 -2.3845 -0.6086 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0276 0.1297 -0.7585 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0675 -3.0712 -1.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2633 -1.7875 -2.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2738 1.2403 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1225 0.0528 1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1341 0.7989 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6522 0.5414 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2925 0.3899 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4861 0.8126 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9239 1.4641 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2600 -0.7203 1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6311 2.4864 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0835 -0.5624 2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7796 1.3984 -1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2942 -1.8629 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2130 3.4755 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9731 -1.5839 2.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3613 2.3876 -2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1838 -2.8842 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0781 3.4261 -1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0232 -2.7446 1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1788 -2.8493 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1717 0.5987 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8555 -3.2767 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4423 -3.9581 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 2.2113 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5463 1.2331 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7773 1.0200 1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3641 -0.6920 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0208 -0.2297 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7896 -0.0126 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9504 0.8412 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5084 0.4981 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7381 2.5393 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0503 0.3340 2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2510 0.5883 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6567 -1.9880 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7700 4.2848 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6259 -1.4758 3.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2616 2.3459 -3.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2245 -3.7873 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5321 4.1955 -2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7159 -3.5397 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
4 15 2 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
6 18 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
9 10 2 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 46 1 0 0 0 0
25 29 1 0 0 0 0
25 47 1 0 0 0 0
26 30 2 0 0 0 0
26 48 1 0 0 0 0
27 31 2 0 0 0 0
27 49 1 0 0 0 0
28 32 2 0 0 0 0
28 50 1 0 0 0 0
29 33 2 0 0 0 0
29 51 1 0 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
31 33 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
4.2 InChl
InChI=1S/C23H22N4O5S/c1-23(15-26-13-12-24-25-26)21(27-18(28)14-19(27)33(23,30)31)22(29)32-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,19-21H,14-15H2,1H3/t19-,21+,23+/m1/s1
4.3 InChlKey
PHGXFQIAGFMIHJ-NWSQWKLXSA-N
4.4 Canonical SMILES
CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)CN5C=CN=N5
4.5 lsomeric SMILES
C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)CN5C=CN=N5
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
