3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-2.2516 1.2051 1.7103 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4107 -1.8244 -1.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7817 0.7067 -2.4765 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4471 -0.7956 -0.8965 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2888 -2.3695 0.0953 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6016 -1.0237 0.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8913 -0.7180 0.0914 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0655 -0.7745 1.2618 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4861 -0.5970 1.4950 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5797 1.5668 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4012 0.4508 -0.5965 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2396 -1.4187 1.1384 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8045 -1.4473 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3288 2.9491 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9321 1.5480 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6502 0.0353 -1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2327 -1.3144 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4456 -0.4509 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5908 -0.1618 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7711 1.0566 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4147 -0.5065 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7754 1.9305 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4190 0.3673 -1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5993 1.5857 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1927 -1.0707 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6469 0.7266 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2346 -2.4124 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3845 3.7388 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0791 3.1776 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3448 3.0127 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7486 1.7977 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1583 0.5685 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9630 2.2882 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1432 0.1061 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5963 0.4480 -2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2188 0.5351 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5778 -0.3670 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1686 1.3496 1.5160 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2787 -1.4543 -1.5784 H 1 0 0 0 0 0 0 0 0 0 0 0
5.9203 2.8766 0.7580 H 1 0 0 0 0 0 0 0 0 0 0 0
7.0608 0.0988 -2.3155 H 1 0 0 0 0 0 0 0 0 0 0 0
7.3823 2.2654 -1.1504 H 1 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 13 2 0 0 0 0
3 16 1 0 0 0 0
3 35 1 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
17 18 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
M ISO 5 38 2 39 2 40 2 41 2 42 2
4. 国际命名与标识
4.1 IUPAC Name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(2,3,4,5,6-pentadeuteriophenoxy)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
4.2 InChl
InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1/i3D,4D,5D,6D,7D
4.3 InChlKey
BPLBGHOLXOTWMN-DHJOJNDJSA-N
4.4 Canonical SMILES
CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])OCC(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O)[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
