3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 0 0 0 0 0 0999 V2000
4.1623 -1.7683 0.7205 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0868 -0.5013 -2.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2703 -0.1174 -0.6790 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6087 1.1598 -2.6170 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0977 -0.4435 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6382 -0.5196 -1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0432 0.3492 0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1782 -0.9633 -1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6122 -0.1516 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1182 -0.5292 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0648 0.4315 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6043 0.1134 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5232 0.1040 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7398 -1.3565 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4865 1.0680 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1473 0.2242 -1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5574 -0.5319 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7859 1.2380 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6013 -2.3625 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8600 2.0867 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9844 -1.4969 1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8250 0.8193 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8574 -0.0325 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0857 1.7373 1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1214 1.1020 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7217 -3.6643 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6493 2.9402 2.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1047 -2.7987 2.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6142 1.6729 1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6461 0.8652 -4.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0705 2.4748 -2.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9734 -3.8823 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0264 2.7332 2.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7628 0.4626 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2534 -1.2306 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2550 0.2806 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0678 1.4109 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9212 -0.8935 -2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 -2.0191 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4817 -1.1554 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0019 0.5343 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2231 -1.5581 -0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3542 -0.5110 -1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 1.4506 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8430 0.3703 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3034 -2.2042 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3778 -1.4240 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0210 1.7648 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3746 -2.2277 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8005 2.2997 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0478 -0.6866 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3008 -0.0021 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6646 -0.5287 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2926 2.6194 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1337 1.4900 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6113 -4.5087 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1925 3.7666 2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2897 -2.9694 3.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6863 1.5110 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 1.5245 -4.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9281 -0.1754 -4.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6541 1.0417 -4.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5206 3.2147 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9887 2.4669 -2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3111 2.7693 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0627 -4.8961 1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6407 3.3976 2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 46 1 0 0 0 0
2 16 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 16 1 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 11 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 20 2 0 0 0 0
15 22 1 0 0 0 0
17 23 1 0 0 0 0
17 47 1 0 0 0 0
18 24 2 0 0 0 0
18 48 1 0 0 0 0
19 26 1 0 0 0 0
19 49 1 0 0 0 0
20 27 1 0 0 0 0
20 50 1 0 0 0 0
21 28 2 0 0 0 0
21 51 1 0 0 0 0
22 29 2 0 0 0 0
22 52 1 0 0 0 0
23 25 2 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 32 2 0 0 0 0
26 56 1 0 0 0 0
27 33 2 0 0 0 0
27 57 1 0 0 0 0
28 32 1 0 0 0 0
28 58 1 0 0 0 0
29 33 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-hydroxy-4-phenylpiperidin-1-yl)-N,N-dimethyl-2,2-diphenylbutanamide
4.2 InChl
InChI=1S/C29H34N2O2/c1-30(2)27(32)29(25-14-8-4-9-15-25,26-16-10-5-11-17-26)20-23-31-21-18-28(33,19-22-31)24-12-6-3-7-13-24/h3-17,33H,18-23H2,1-2H3
4.3 InChlKey
YNPNRXMADRSSLH-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=CC=C2)O)(C3=CC=CC=C3)C4=CC=CC=C4
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
