3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
102102 0 1 0 0 0 0 0999 V2000
-3.0898 1.3119 0.5977 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0777 1.5801 0.5466 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1654 -2.5269 -0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1533 1.5715 -1.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3962 -0.9739 -1.9114 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8987 -0.8416 -0.6037 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8914 -0.0443 2.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0713 1.8556 -1.5119 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9884 -4.6655 -0.9643 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0490 3.1769 0.0464 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6539 -2.0282 0.1400 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1678 -1.6278 0.7370 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1074 3.1528 -0.9864 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6075 -0.9899 0.5835 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2871 -3.0078 0.2217 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7527 4.5153 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6664 -1.4388 1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6404 -3.9900 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2180 2.4337 0.8563 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0793 0.6838 1.0592 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0118 -2.8906 -1.5514 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0413 3.6930 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4584 1.3423 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6952 -2.7954 -3.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0661 2.3503 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0785 -1.8815 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0889 -0.6561 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7597 0.1215 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 2.1151 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0794 -3.5079 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6860 5.5794 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7274 4.4429 -2.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5007 -2.5794 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5606 -0.2665 1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9426 -5.3697 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8255 -3.4729 2.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2554 4.0330 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3461 -3.1181 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2005 -1.3872 1.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6051 3.7176 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1699 3.7945 1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4690 0.4201 1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3858 2.6847 1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1463 -1.4125 -3.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9366 -3.1037 -3.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6365 2.8129 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1056 -0.5951 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1013 -3.0114 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 4.8378 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2059 -1.7953 2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7938 -4.1027 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8500 2.3856 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7948 0.4958 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3534 -3.9009 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4149 4.5821 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8349 1.5410 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0833 -3.5303 -3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0265 5.2795 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1578 6.5246 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0601 5.8162 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 4.0020 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9689 5.4494 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3119 3.8870 -3.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2849 -2.8689 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9424 -3.4841 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0015 -2.2632 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0180 0.2035 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0056 0.5003 2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3707 -0.6037 2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5259 -5.3170 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5282 -5.9632 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0351 -5.9544 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6967 -3.2988 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1196 -4.2072 2.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6118 -2.5466 2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1129 3.5213 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2976 4.9665 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3162 4.2251 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3910 -2.7795 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3356 -3.4938 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0161 -3.9598 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7080 -1.4150 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4089 -2.1379 1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7437 -0.4037 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2521 2.8588 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2099 4.6197 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 3.7430 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8917 2.9779 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7160 4.7363 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7729 3.7703 2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6282 -0.5071 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4440 0.9135 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1469 0.1543 2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9846 2.5700 2.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3825 3.1316 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7581 3.4029 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9096 -0.6485 -3.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3936 -1.4823 -4.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5753 -1.0355 -2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7223 -2.3476 -3.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3682 -4.0682 -3.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6609 -3.1758 -4.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 28 1 0 0 0 0
2 20 1 0 0 0 0
2 29 1 0 0 0 0
3 21 1 0 0 0 0
3 30 1 0 0 0 0
4 25 2 0 0 0 0
5 26 2 0 0 0 0
6 27 2 0 0 0 0
7 28 2 0 0 0 0
8 29 2 0 0 0 0
9 30 2 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
13 46 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
14 47 1 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
15 48 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 49 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 50 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 51 1 0 0 0 0
19 22 1 0 0 0 0
19 25 1 0 0 0 0
19 52 1 0 0 0 0
20 23 1 0 0 0 0
20 27 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 26 1 0 0 0 0
21 54 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 55 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 56 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 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 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
41 88 1 0 0 0 0
41 89 1 0 0 0 0
41 90 1 0 0 0 0
42 91 1 0 0 0 0
42 92 1 0 0 0 0
42 93 1 0 0 0 0
43 94 1 0 0 0 0
43 95 1 0 0 0 0
43 96 1 0 0 0 0
44 97 1 0 0 0 0
44 98 1 0 0 0 0
44 99 1 0 0 0 0
45100 1 0 0 0 0
45101 1 0 0 0 0
45102 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
4.2 InChl
InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1
4.3 InChlKey
MIZMDSVSLSIMSC-VYLWARHZSA-N
4.4 Canonical SMILES
CC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
4.5 lsomeric SMILES
CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)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
