3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
0.0619 0.2322 1.6452 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6485 0.3659 -2.9232 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1452 -2.5583 0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9117 -3.4047 0.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3076 1.1171 -0.7602 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0930 -0.3452 -0.6177 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5188 2.4613 0.7769 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6416 1.6359 -0.5126 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1913 2.0124 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3429 1.5710 0.2234 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7413 2.0872 1.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6932 0.5541 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9916 0.6271 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4192 0.4048 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9175 0.5156 -1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4252 0.1826 -1.9573 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8068 -1.4840 -0.4863 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0875 -0.7350 -3.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1887 -1.0565 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 -2.5914 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8141 0.0930 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1491 0.5030 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7822 -3.5667 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2000 1.4890 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3035 -0.1128 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2829 -3.3890 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4346 1.8683 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5382 0.2664 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6037 1.2569 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4844 3.5357 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9420 2.2495 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7146 2.8253 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3426 1.1907 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7681 2.4028 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5933 2.2346 2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6003 2.6934 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6071 0.7976 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3801 -0.4500 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0142 0.3148 1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3085 -0.0258 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1170 1.1283 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9526 -1.9789 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4267 -0.2921 -4.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5812 -1.7090 -3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9915 -0.8861 -3.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1521 -0.7912 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8625 -1.9240 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9358 -0.2035 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1621 0.9735 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5036 -4.5568 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4595 -3.4705 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2949 1.9691 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2624 -0.8864 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8031 -4.1506 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5744 -2.4000 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6178 -3.4532 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4857 2.6390 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4484 -0.2099 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5650 1.5519 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
15 16 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 27 1 0 0 0 0
24 52 1 0 0 0 0
25 28 2 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-2-[(2S,6S,8S,11S)-11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl]-4-phenylbutanoate
4.2 InChl
InChI=1S/C23H30N2O4/c1-3-29-23(28)19(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-18-11-7-10-17(18)14-20(25)22(24)27/h4-6,8-9,15,17-20H,3,7,10-14H2,1-2H3/t15-,17-,18-,19-,20-/m0/s1
4.3 InChlKey
KOVMAAYRBJCASY-JBDAPHQKSA-N
4.4 Canonical SMILES
CCOC(=O)C(CCC1=CC=CC=C1)N2C(C(=O)N3C4CCCC4CC3C2=O)C
4.5 lsomeric SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N2[C@H](C(=O)N3[C@H]4CCC[C@H]4C[C@H]3C2=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
