3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
0.3669 -2.3370 -0.7194 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6491 2.2342 0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7613 2.8530 0.9306 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8769 2.8720 0.1029 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6750 -2.3739 1.2598 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6715 -2.1618 1.4899 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2795 -1.8233 -1.8099 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3212 0.9555 -0.6604 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3598 0.9895 0.8853 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5331 -0.2669 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0889 -1.6062 -0.6224 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7353 0.9802 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5415 -1.5314 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6448 -0.3627 1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0548 1.5374 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0419 -2.7006 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5138 2.1814 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6703 1.0036 -2.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9344 -2.8183 1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8065 -2.4699 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 3.1792 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4629 2.5305 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 2.7084 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5132 2.0457 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0577 3.0579 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9898 2.4120 1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2405 -2.1478 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6140 -1.9669 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5963 -1.7648 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0041 -1.9875 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9196 -1.5920 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2065 -1.6295 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 1.8445 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1421 1.6631 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4951 -0.1270 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4644 -0.2991 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9733 -1.8658 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2986 0.0846 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9733 -0.3620 2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2467 0.8228 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1337 1.6070 2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7749 -2.7283 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4441 -3.6918 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9141 3.0977 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8866 2.0211 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4047 2.3629 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0117 1.7989 -3.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6648 1.1787 -3.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3286 0.0500 -3.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6617 -3.3573 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4044 -2.6445 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0724 -3.4686 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3301 3.5458 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0012 2.9081 2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2425 4.2687 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3293 1.4433 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0798 2.9259 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1522 3.3682 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4906 1.6730 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4219 0.9840 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0471 2.1979 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5958 2.8776 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1953 4.1136 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1248 3.4454 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4786 1.7557 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3514 -1.7366 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3002 -2.1385 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7015 -1.4311 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2230 -1.4989 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 27 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
3 53 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 20 2 0 0 0 0
6 27 2 0 0 0 0
7 30 1 0 0 0 0
7 32 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 38 1 0 0 0 0
13 14 2 0 0 0 0
13 19 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 20 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
31 32 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]-2-morpholin-4-ylethanamine
4.2 InChl
InChI=1S/C25H37N5O2/c1-18(2)23-14-21(15-24-28-29-25(32-24)20-5-4-6-26-16-20)19(3)13-22(23)17-27-7-8-30-9-11-31-12-10-30/h4-6,13,16,18,21-23,27H,7-12,14-15,17H2,1-3H3/t21-,22-,23-/m0/s1
4.3 InChlKey
USUALXWVQITFMM-VABKMULXSA-N
4.4 Canonical SMILES
CC1=C[C@H]([C@@H](C[C@H]1CC2=NN=C(O2)C3=CN=CC=C3)C(C)C)CNCCN4CCOCC4
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
