3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-1.8281 -0.0598 2.1028 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9620 -1.1360 -2.0809 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3632 2.0977 -1.2770 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6364 -0.1260 -1.6973 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5394 -2.6511 -1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3036 3.5701 -0.8196 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4739 -0.7798 -0.3039 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3525 -1.7601 0.7687 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8250 -2.6164 0.5277 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1899 -1.4496 0.9687 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0017 1.0517 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8202 0.6270 -0.2961 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9883 -2.1097 0.2788 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4203 -1.3270 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4117 0.8209 1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5833 2.5071 1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0289 0.7891 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 -2.0659 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7857 -1.6182 0.7956 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1937 -0.2254 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 0.7788 1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4739 0.0099 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6503 2.0616 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8489 1.2926 -1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9370 2.3184 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9930 -2.1230 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9914 1.1665 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0975 -3.1941 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7633 -0.2029 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4500 1.0133 2.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1386 1.4964 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5641 2.6955 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2481 3.1937 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6217 2.7826 2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4442 -1.2694 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5970 -1.6339 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1554 2.2252 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9622 -2.7258 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5228 -3.5266 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0535 0.5913 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4133 -0.7742 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7169 2.8567 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0701 1.4799 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4639 3.5674 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 14 2 0 0 0 0
3 17 1 0 0 0 0
3 37 1 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
6 25 1 0 0 0 0
6 44 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
8 35 1 0 0 0 0
9 19 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,5R,6R)-6-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
4.2 InChl
InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10+,11-,14+/m0/s1
4.3 InChlKey
LSQZJLSUYDQPKJ-BBGACYKPSA-N
4.4 Canonical SMILES
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C
4.5 lsomeric SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@H](C3=CC=C(C=C3)O)N)C(=O)O)C
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
