3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
0.5041 1.5841 1.7996 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9516 -3.0279 -0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2939 1.8422 0.3625 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5539 0.9531 -0.1149 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7425 -1.0534 -0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8086 0.9707 0.4978 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4827 -1.2415 -0.2398 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0191 2.4272 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6725 3.5077 -1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 1.2114 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3037 3.0616 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 1.9480 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0004 3.0233 -1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3721 0.2413 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3039 2.0776 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9187 2.6550 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2122 1.2058 1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7583 0.2574 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9145 0.0296 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3563 -1.2556 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2227 0.0072 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3608 -2.0338 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0890 -1.8334 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9187 -1.6922 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9520 0.2697 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1605 -3.3661 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0674 -1.0764 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8741 -3.1650 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8954 -3.9178 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7384 -3.6099 -0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8444 4.4102 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0258 3.8058 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8832 1.5697 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4787 0.6416 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0404 3.8110 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8277 3.6027 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8552 2.1631 -2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4646 3.8081 -2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6381 -0.5187 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8819 -0.2764 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9490 1.6982 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 2.6510 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7926 2.1338 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2758 3.5692 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6851 0.8636 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9344 1.9604 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9924 0.7664 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3695 -1.5393 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2835 -1.2624 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8016 0.8389 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9549 -3.9530 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0010 -1.6083 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8986 -3.6157 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7065 -4.9504 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9263 -4.6698 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9539 -3.5404 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4134 -3.1463 -1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 24 1 0 0 0 0
2 30 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
5 18 1 0 0 0 0
5 24 2 0 0 0 0
6 18 2 0 0 0 0
6 25 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 47 1 0 0 0 0
22 26 2 0 0 0 0
23 28 1 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 29 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 29 2 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1H-indol-3-ylmethyl)-9-(4-methoxypyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
4.2 InChl
InChI=1S/C23H27N5O2/c1-30-20-7-11-24-22(26-20)27-13-9-23(10-14-27)8-4-12-28(21(23)29)16-17-15-25-19-6-3-2-5-18(17)19/h2-3,5-7,11,15,25H,4,8-10,12-14,16H2,1H3
4.3 InChlKey
PCMHOSYCWRRHTG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=NC(=NC=C1)N2CCC3(CCCN(C3=O)CC4=CNC5=CC=CC=C54)CC2
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
