3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 76 0 1 0 0 0 0 0999 V2000
-6.2471 -0.5011 1.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6813 4.1029 0.6612 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5711 -2.4108 -1.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4989 -2.0254 -0.4267 N 0 0 2 0 0 0 0 0 0 0 0 0
1.6954 -1.9269 0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3745 1.3819 0.4255 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1783 -2.2024 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3170 -1.1116 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6852 -0.8750 -0.2657 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1646 -3.3244 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4918 -0.8401 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3214 -3.1328 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4169 -2.1937 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5245 -3.1619 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9274 -1.0118 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0968 -3.2510 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5080 0.0090 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9278 -1.6447 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2350 2.3124 1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5060 2.0197 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5188 -0.3200 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4153 3.4682 1.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7604 3.1921 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3719 -0.1269 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2186 0.7279 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9396 1.1475 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 2.0022 -0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6396 2.1954 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6726 -1.1742 1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3656 0.5356 -2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7924 1.3399 2.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4859 3.0495 -1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5215 -0.9664 2.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0773 1.5864 -3.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0807 0.2891 2.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6368 2.8418 -2.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2803 -2.6618 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 -0.1250 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4417 -1.4987 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5665 -0.4279 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6063 -3.9903 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2896 -3.8354 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4554 -0.3058 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0030 -0.2006 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7128 -4.1537 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2750 -2.7538 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7019 -2.6662 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3471 -2.0204 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0195 -4.1368 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3832 -2.7939 -2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9074 -1.4473 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4055 -0.0335 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7066 -3.8700 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0872 -3.7367 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7747 1.8039 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9724 2.6843 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1648 2.3748 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7739 1.3442 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7173 3.1279 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0757 4.2165 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2056 3.7380 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0409 2.8508 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 3.1791 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2619 -2.1729 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9039 -0.4256 -2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2410 2.3133 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9121 4.0395 -1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7460 -1.7849 3.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4158 1.4243 -4.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7417 0.4517 3.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4127 3.6604 -3.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 18 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 40 1 0 0 0 0
10 14 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 15 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 16 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 14 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 23 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 26 1 0 0 0 0
24 29 1 0 0 0 0
25 27 1 0 0 0 0
25 30 2 0 0 0 0
26 28 2 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
27 32 2 0 0 0 0
28 63 1 0 0 0 0
29 33 2 0 0 0 0
29 64 1 0 0 0 0
30 34 1 0 0 0 0
30 65 1 0 0 0 0
31 35 2 0 0 0 0
31 66 1 0 0 0 0
32 36 1 0 0 0 0
32 67 1 0 0 0 0
33 35 1 0 0 0 0
33 68 1 0 0 0 0
34 36 2 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
4.2 InChl
InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1
4.3 InChlKey
LDQKDRLEMKIYMC-XMMPIXPASA-N
4.4 Canonical SMILES
C1CC(CN(C1)C2CCN(CC2)C(=O)C3=C4C=CC=CC4=CC5=CC=CC=C53)C(=O)N6CCOCC6
4.5 lsomeric SMILES
C1C[C@H](CN(C1)C2CCN(CC2)C(=O)C3=C4C=CC=CC4=CC5=CC=CC=C53)C(=O)N6CCOCC6
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
