3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 86 0 1 0 0 0 0 0999 V2000
0.0084 -2.5812 2.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2052 -0.4670 -1.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0449 -0.2851 -0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 -1.1133 0.4632 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9606 -0.4229 -0.8428 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1660 0.7915 -1.4892 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5436 0.9258 2.0805 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3369 2.1979 0.0442 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.8775 2.1523 0.8579 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.0984 3.4245 -1.1279 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6206 1.8792 2.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6839 1.2010 2.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7871 1.8854 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 2.3677 2.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 3.6538 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1918 3.4205 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2343 4.0013 -1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9282 4.2085 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9728 -0.4574 2.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2685 1.6288 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0136 1.2318 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0872 -1.3851 1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0286 0.1429 -1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9900 0.5805 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8032 -3.5785 1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1460 -1.8909 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1653 -0.9880 -1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7564 -4.8289 2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2289 -3.8706 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2326 -3.0483 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1380 -2.2356 -2.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7188 -2.4871 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5426 -2.3758 -1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3860 -1.8997 -1.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8966 -1.8112 -2.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3513 0.0330 -3.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2212 2.8968 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0167 1.6583 3.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3305 0.3167 2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4359 1.4204 3.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2885 0.9122 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5463 2.6086 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9186 3.2839 2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4047 2.5221 2.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8092 4.1327 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1695 4.1158 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7540 3.2419 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8399 4.0460 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1732 5.0898 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6422 3.6195 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2272 5.1441 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3758 4.4872 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9891 -0.6543 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9355 -0.7059 3.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3089 1.8379 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1027 2.0204 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9703 1.7440 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9385 0.4137 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5733 3.3734 -2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3646 -5.6390 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2733 -5.1886 2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1153 -4.6093 3.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3955 -3.0891 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8531 -4.0355 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6824 -4.7782 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6010 -2.7630 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3700 -2.1698 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9023 -3.8228 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2672 -3.2749 -2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2737 -1.5908 -3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0914 -2.1518 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9071 -3.5671 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6588 -2.3677 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2795 -2.0346 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5783 -3.4635 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8706 -1.9131 -2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2763 -2.0863 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5400 -2.4805 -2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2800 -2.5967 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2919 -1.3149 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0151 -2.4506 -3.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7126 -2.4743 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9807 -1.2429 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4351 0.5508 -3.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0795 0.8012 -2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7193 -0.4583 -3.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
2 23 1 0 0 0 0
2 26 1 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 22 2 0 0 0 0
5 23 2 0 0 0 0
6 24 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 59 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 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 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 23 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 24 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
26 33 1 0 0 0 0
27 34 1 0 0 0 0
27 35 1 0 0 0 0
27 36 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
4.2 InChl
InChI=1S/C26H50N4O6/c1-24(2,3)34-21(31)18-28-12-10-27-11-13-29(19-22(32)35-25(4,5)6)15-17-30(16-14-28)20-23(33)36-26(7,8)9/h27H,10-20H2,1-9H3
4.3 InChlKey
NMHVTLJFPDOJOD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CN1CCNCCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
4.5 lsomeric SMILES
-
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
