3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
1.9023 0.1211 0.3941 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1703 -0.6113 -2.4473 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2299 2.0687 0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7294 0.0662 0.1959 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0363 0.5638 -1.4954 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8356 2.3148 1.4842 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2409 -3.1645 0.8698 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3743 -0.4131 -0.0225 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2552 0.1032 -1.3031 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7336 -0.1180 -1.0131 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6079 0.0936 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6450 0.8041 -1.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7235 1.4686 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4197 -0.7595 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4278 -0.3606 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1686 0.7959 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7136 1.2203 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0571 2.1294 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9393 -2.0402 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6256 -1.6171 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9236 -0.7130 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9786 0.1037 2.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4161 2.5083 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0813 -2.0091 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6537 3.1173 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5359 -3.2089 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0313 2.9094 1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7128 -4.3116 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4826 3.3254 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8444 -4.3867 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3428 -1.5094 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0574 1.1649 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0188 -1.1610 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6547 -0.5732 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4783 1.1068 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5171 0.6486 -2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4231 1.8526 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9956 2.0851 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4894 1.5688 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 -0.2506 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7775 -0.9801 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0196 -1.5544 -2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5259 -0.1304 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5368 0.5152 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7443 1.6844 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8670 -2.4508 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8550 -1.9378 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5454 -1.4545 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5216 0.1572 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2850 -1.0525 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1179 -1.5115 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2267 -0.6484 2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4757 1.0367 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8967 0.2638 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7623 2.3413 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6142 -1.0850 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9717 3.4289 -2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4274 -3.2263 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6401 3.0483 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1376 -5.2015 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4514 3.7979 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1805 -5.3335 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 42 1 0 0 0 0
3 17 2 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
5 43 1 0 0 0 0
6 18 1 0 0 0 0
6 27 2 0 0 0 0
7 19 1 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 11 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
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 18 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 19 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
18 23 2 0 0 0 0
19 24 2 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
23 55 1 0 0 0 0
24 26 1 0 0 0 0
24 56 1 0 0 0 0
25 29 2 0 0 0 0
25 57 1 0 0 0 0
26 30 2 0 0 0 0
26 58 1 0 0 0 0
27 29 1 0 0 0 0
27 59 1 0 0 0 0
28 30 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(2R,3S,4R)-4-[bis(pyridin-2-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3,3-dimethylbutanamide
4.2 InChl
InChI=1S/C23H32N4O3/c1-23(2,3)12-21(28)26-13-20-22(29)19(16-30-20)27(14-17-8-4-6-10-24-17)15-18-9-5-7-11-25-18/h4-11,19-20,22,29H,12-16H2,1-3H3,(H,26,28)/t19-,20-,22+/m1/s1
4.3 InChlKey
AMWPEDJIXGXTKY-SJBKTWHCSA-N
4.4 Canonical SMILES
CC(C)(C)CC(=O)NC[C@@H]1[C@H]([C@@H](CO1)N(CC2=CC=CC=N2)CC3=CC=CC=N3)O
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
