3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-0.9542 2.2508 -0.2459 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3429 -2.2673 0.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7465 -1.2727 1.7099 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9230 1.1967 0.6131 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6092 -0.3981 -0.1105 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7566 -0.6306 -1.1582 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9031 0.7060 -0.9664 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5472 1.7690 -0.1298 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3226 0.3984 0.4182 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5015 -0.9312 -0.2042 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6582 -2.1779 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 -0.9155 0.2486 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4994 -2.4038 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 -1.2752 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5956 0.0401 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3628 0.1850 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4472 1.2999 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9456 -1.3414 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7816 2.2881 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1777 -0.9253 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7293 -0.6275 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2451 0.4573 -1.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0339 -0.0952 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9867 -0.0068 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1231 -0.3828 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7592 0.9817 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1752 -0.1579 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9236 0.4043 1.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6090 1.4589 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0506 1.2621 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2390 1.1109 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1851 -0.5675 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2531 -3.0981 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2804 -2.1644 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4944 -1.8464 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0293 -3.3163 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0792 -2.6184 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2393 -1.6263 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0630 -0.3889 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8834 -0.5282 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3109 0.4368 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0707 -0.1840 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3353 0.6647 1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6888 0.1873 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5385 2.4960 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2099 3.2026 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2650 1.9937 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3473 -1.9838 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4602 -0.8018 -2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4682 0.0839 -2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8559 1.2469 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0408 0.8889 -2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5845 -1.2196 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7300 1.2572 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2609 -0.7275 1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0098 0.1975 2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2470 2.1026 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9841 1.8350 -2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1606 1.5582 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 2 0 0 0 0
3 21 2 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 12 1 0 0 0 0
5 21 1 0 0 0 0
5 44 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
7 24 2 0 0 0 0
7 30 1 0 0 0 0
8 26 1 0 0 0 0
8 29 2 0 0 0 0
9 27 2 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
30 31 2 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,8R)-N,1-dimethyl-2-oxo-8-(pyrazine-2-carbonylamino)-N-(pyridin-3-ylmethyl)azonane-4-carboxamide
4.2 InChl
InChI=1S/C22H28N6O3/c1-27-15-18(26-21(30)19-13-24-9-10-25-19)7-3-6-17(11-20(27)29)22(31)28(2)14-16-5-4-8-23-12-16/h4-5,8-10,12-13,17-18H,3,6-7,11,14-15H2,1-2H3,(H,26,30)/t17-,18-/m1/s1
4.3 InChlKey
FJCUHONPZSYZMH-QZTJIDSGSA-N
4.4 Canonical SMILES
CN1C[C@@H](CCC[C@H](CC1=O)C(=O)N(C)CC2=CN=CC=C2)NC(=O)C3=NC=CN=C3
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
