3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-6.2573 -1.8437 -0.9334 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7899 -1.5535 -1.8904 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3665 2.7113 -0.0348 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5560 0.6048 -1.0302 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5278 -0.5723 -0.1695 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3359 -0.1807 0.1775 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4774 -1.1117 0.2207 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1590 1.2767 0.2588 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0146 0.2282 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5305 0.2718 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3662 -0.4703 1.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7589 -0.5167 -1.0013 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4857 1.6518 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7163 -0.6228 1.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4228 -0.4367 2.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2817 -0.5614 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0345 1.7100 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1565 0.6195 -1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2388 -0.0275 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2348 0.0060 -0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1256 -0.6211 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0717 0.7790 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 -1.5391 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5221 0.8570 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7835 -1.5381 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7223 0.0034 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8088 -0.8978 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5003 1.4175 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3828 0.3565 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8420 1.2914 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1675 -0.0522 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1195 -1.5155 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4421 0.0117 1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2747 -0.0132 -1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0665 2.1812 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5830 2.2193 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5945 -0.3432 2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8303 -1.6682 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2668 -1.2173 3.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4142 0.5351 3.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0577 0.0977 -2.4022 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8425 1.6559 -1.6140 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.1809 -2.2316 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5463 -1.0670 -0.2419 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3556 0.4878 0.5515 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5083 1.0497 -1.0145 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3566 -0.5327 -1.7767 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8073 -1.6658 0.3585 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9728 -0.1374 1.2168 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0237 1.0761 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5047 1.5213 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2765 -1.3143 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9263 -2.5517 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5691 0.7300 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8854 1.8656 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3367 -2.2126 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8614 -1.9348 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4223 -1.7924 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8582 2.4411 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4545 0.4988 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 43 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 26 2 0 0 0 0
7 27 1 0 0 0 0
8 26 1 0 0 0 0
8 28 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
27 29 2 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
M ISO 8 41 2 42 2 44 2 45 2 46 2 47 2 48 2 49 2
4. 国际命名与标识
4.1 IUPAC Name
10-hydroxy-8-[1,1,2,2,3,3,4,4-octadeuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
4.2 InChl
InChI=1S/C21H31N5O3/c27-17-16-21(6-1-2-7-21)18(28)19(29)26(17)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9,18,28H,1-4,6-7,10-16H2/i3D2,4D2,10D2,11D2
4.3 InChlKey
KOZNAHJIJGCFJJ-QGZHXTQCSA-N
4.4 Canonical SMILES
C1CCC2(C1)CC(=O)N(C(=O)C2O)CCCCN3CCN(CC3)C4=NC=CC=N4
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])C([2H])([2H])N1C(=O)CC2(CCCC2)C(C1=O)O)C([2H])([2H])N3CCN(CC3)C4=NC=CC=N4
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
