3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-5.5687 -2.5999 2.4149 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.3895 -1.3811 -0.4858 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4105 -1.1342 1.7862 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6436 -2.0997 -2.6533 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5915 -1.1286 0.5334 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5672 -0.4317 0.5565 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4616 1.1325 0.2922 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6375 -0.3222 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5089 -0.8077 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4158 -0.5579 1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6255 -0.6603 -0.3888 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9173 -0.2074 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8239 0.0398 1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9543 0.7904 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6994 1.6367 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8669 -1.5327 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8264 3.1168 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8377 -0.9948 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3133 -2.2070 -1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5640 -1.6547 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9991 3.7591 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2287 3.8579 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4566 -3.0034 -1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7073 -2.4510 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1537 -3.1254 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1169 5.1425 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1111 5.2412 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6941 -1.9683 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0617 5.8835 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1452 -2.3321 -1.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5994 -1.9019 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0366 -0.5588 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5078 -1.6373 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8704 -0.1298 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9481 -1.0660 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2152 -0.6815 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5018 -0.6354 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8824 0.8759 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7861 1.1339 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3514 -0.2195 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4635 0.8703 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6228 1.2099 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2248 -1.1383 1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8326 3.2105 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1488 3.3773 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8154 -3.5345 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0432 -3.7492 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0288 5.6432 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9320 5.8183 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 -2.6351 -3.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3947 -1.2499 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6563 -2.8691 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1531 6.9606 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4437 -3.0359 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1698 -1.4439 -2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1407 -2.7844 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 28 1 0 0 0 0
3 18 2 0 0 0 0
4 19 1 0 0 0 0
4 50 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 35 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 15 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 43 1 0 0 0 0
21 26 1 0 0 0 0
21 44 1 0 0 0 0
22 27 2 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
25 47 1 0 0 0 0
26 29 2 0 0 0 0
26 48 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2R)-2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
4.2 InChl
InChI=1S/C23H26ClN3O3/c1-2-30-22(29)27-12-10-23(11-13-27)25-19(16-6-4-3-5-7-16)15-20(26-23)18-14-17(24)8-9-21(18)28/h3-9,14,20,26,28H,2,10-13,15H2,1H3/t20-/m1/s1
4.3 InChlKey
ORLYXTWNAYWBCZ-HXUWFJFHSA-N
4.4 Canonical SMILES
CCOC(=O)N1CCC2(CC1)N[C@H](CC(=N2)C3=CC=CC=C3)C4=C(C=CC(=C4)Cl)O
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
