3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-1.0688 -1.7008 0.7523 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0952 -3.3559 0.8405 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2392 -0.2614 0.6056 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9301 3.9090 -0.7729 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8177 5.2125 1.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4441 -2.4772 -2.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4870 -1.7208 0.2462 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1776 0.5657 -0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0474 -0.6373 -0.8016 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1025 0.7052 0.6742 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6430 -3.6195 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1421 -2.1870 -0.0861 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0000 -2.9695 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9914 -4.2908 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6810 -4.5459 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8813 -5.3966 1.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3083 -5.1521 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0626 -0.4516 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2009 -1.6794 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5702 1.9549 -0.0586 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1659 2.3548 -1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2051 -2.4116 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4976 -0.9270 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4051 2.8446 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6680 3.8024 -1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8026 -1.6391 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5058 -2.3915 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7983 -0.9069 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 0.4348 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4149 -0.5820 -1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7543 0.5612 1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4276 -0.4486 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2767 2.9024 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1723 -1.6182 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4706 3.6051 1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2237 4.1823 -2.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2416 3.7266 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4083 4.4321 1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3056 4.4709 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0946 0.8541 1.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5960 4.8520 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9526 -1.9883 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8646 -3.5726 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9846 -4.6671 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0004 -4.0013 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4122 -5.3513 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8417 -5.0190 2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3855 -5.8712 2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0746 -6.1810 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0589 -5.9359 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5169 -4.3966 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3007 -5.6292 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2378 0.3176 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3637 2.0742 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4320 2.2088 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0035 1.6853 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9814 -2.9981 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2692 -0.3427 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8611 4.5021 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4495 3.9317 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2811 -2.9647 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0193 -0.3149 -2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7198 0.2773 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6460 1.3630 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4739 0.2834 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6410 -1.4728 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7040 -0.3206 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5092 1.4379 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4249 -0.3227 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4404 -1.3737 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1998 2.3214 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3497 3.5590 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4543 4.0987 -3.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5831 5.2161 -2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0618 3.5345 -3.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4547 5.0198 2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8757 1.7386 2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0934 1.0047 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1288 -0.0196 2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5423 4.4123 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8136 5.7606 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 13 2 0 0 0 0
3 18 2 0 0 0 0
4 37 1 0 0 0 0
4 41 1 0 0 0 0
5 39 1 0 0 0 0
5 41 1 0 0 0 0
6 34 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
8 53 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 34 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
20 54 1 0 0 0 0
21 25 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 27 1 0 0 0 0
22 57 1 0 0 0 0
23 28 2 0 0 0 0
23 58 1 0 0 0 0
24 33 2 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 34 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 32 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 37 1 0 0 0 0
33 71 1 0 0 0 0
35 38 2 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
37 39 2 0 0 0 0
38 39 1 0 0 0 0
38 76 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide
4.2 InChl
InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)/t24-,29+/m1/s1
4.3 InChlKey
ZSDCIRYNTCVTMF-GIGWZHCTSA-N
4.4 Canonical SMILES
CCCC(C1=CC2=C(C=C1)OCO2)NC(=O)N3C(C(C3=O)(CC)CC)OC4=CC=C(C=C4)C(=O)N5CCN(CC5)C
4.5 lsomeric SMILES
CCC[C@H](C1=CC2=C(C=C1)OCO2)NC(=O)N3[C@H](C(C3=O)(CC)CC)OC4=CC=C(C=C4)C(=O)N5CCN(CC5)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
