3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
0.7830 -1.1660 1.3075 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7496 -1.1562 0.2386 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2042 3.3318 -0.8169 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4533 -3.0487 -1.1574 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3305 -3.4919 0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7451 -0.3953 0.4255 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6148 -0.4500 -0.4727 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0126 -1.6218 -0.9781 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0604 1.7771 -0.0381 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2526 0.9740 -0.3180 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7256 1.1842 0.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9661 0.9391 0.5340 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8929 -0.3409 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6519 -0.5456 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6397 -1.2575 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7173 2.0139 -0.6199 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0975 1.6070 1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8743 -1.1853 -0.1387 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4960 0.1743 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0485 2.1185 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0769 -2.0905 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8796 -0.1577 -0.9984 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7722 -2.7087 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9780 0.3879 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1300 2.6680 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0809 2.4402 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0565 1.4267 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7613 1.4621 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1718 1.4493 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8852 1.5917 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1352 1.6381 2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8091 1.0786 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4517 2.6374 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3110 -1.5327 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8870 0.7028 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5490 0.7906 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8296 -3.1458 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5303 -1.9785 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9191 2.5896 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5022 1.1343 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7483 2.7462 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0123 0.1824 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9642 -1.9294 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0578 3.7278 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5616 -4.0201 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6727 3.5614 -1.0537 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6770 2.2287 -1.6144 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3526 2.9730 -0.0203 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5897 3.0809 1.5015 H 1 0 0 0 0 0 0 0 0 0 0 0
6.7074 1.7104 1.2826 H 1 0 0 0 0 0 0 0 0 0 0 0
6.7102 3.0465 0.1058 H 1 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 13 2 0 0 0 0
3 16 1 0 0 0 0
3 44 1 0 0 0 0
4 23 1 0 0 0 0
4 45 1 0 0 0 0
5 23 2 0 0 0 0
6 24 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 43 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
14 15 2 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
M ISO 6 46 2 47 2 48 2 49 2 50 2 51 2
4. 国际命名与标识
4.1 IUPAC Name
(4R,5S,6S)-3-[(3S,5S)-5-[bis(trideuteriomethyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1/i3D3,4D3
4.3 InChlKey
DMJNNHOOLUXYBV-ZSJYILIPSA-N
4.4 Canonical SMILES
CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(C(=O)[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@H](C3=O)[C@@H](C)O)C(=O)O)C([2H])([2H])[2H]
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
