3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 87 0 0 0 0 0 0 0999 V2000
-2.6672 -1.9517 -0.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6721 0.3055 1.4840 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1388 -1.2994 -2.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5886 -0.7413 0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3003 1.5704 1.2230 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6306 3.1940 -1.4174 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3580 0.8051 2.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1718 1.5210 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0214 1.8656 -1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1889 3.6808 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1062 -0.6082 1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9038 0.0937 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 0.8102 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2015 2.5900 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7782 -0.6034 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8001 1.2765 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0315 0.6661 3.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0336 1.5595 2.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5338 1.9883 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1076 2.5044 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3672 1.8992 -2.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9410 1.4642 -2.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5878 4.2959 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 4.8150 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8043 -2.1589 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6437 -0.6543 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8262 -3.6251 -1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3466 -1.6198 2.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5042 -4.1173 -2.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1247 -3.0542 2.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6699 -3.9345 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9423 -3.1715 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5233 -4.7438 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 -4.6220 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2973 -1.1059 2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9902 -1.2426 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8128 -0.5189 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6766 0.1086 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 -0.1341 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0095 0.5601 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7478 2.9334 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1787 2.3954 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8275 -0.0776 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8574 1.4423 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2464 1.2721 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6124 3.2138 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2279 1.6462 3.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9869 0.1311 3.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3928 0.1062 4.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2131 2.5894 2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4280 1.0716 3.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4146 1.6005 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7735 3.0070 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5313 1.9881 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3527 1.3333 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2505 3.5044 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0874 2.1882 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1685 2.6040 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5402 0.9561 -3.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2206 2.0412 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3860 2.7015 -3.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8944 2.1757 -3.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1493 0.4743 -3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0564 1.4186 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3592 3.5515 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9002 4.8287 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5966 5.0213 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5928 5.2466 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2254 4.4569 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 5.6272 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6252 -3.7587 -2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0954 -4.2244 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4659 -1.2795 3.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1908 -1.5789 3.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2868 -3.5670 -3.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 -5.1748 -2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9542 -3.6966 3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0338 -3.4172 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7933 -2.8700 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5866 -4.2523 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1437 -2.5394 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0333 -2.7902 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3812 -5.8021 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3690 -4.4251 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5619 -5.2559 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6268 -4.9965 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 25 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 25 2 0 0 0 0
4 26 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 45 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 46 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
23 67 1 0 0 0 0
24 68 1 0 0 0 0
24 69 1 0 0 0 0
24 70 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 30 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 31 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 32 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 33 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
32 34 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
33 34 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis(2,2,6,6-tetramethylpiperidin-4-yl) decanedioate
4.2 InChl
InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3
4.3 InChlKey
XITRBUPOXXBIJN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(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
