3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
3.1873 -0.0852 -1.7123 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7692 -0.6642 -0.9057 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4883 1.2083 0.7935 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6316 3.8611 -0.2685 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8065 0.4326 0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8691 1.5531 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4727 2.4737 1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8151 2.3403 -0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7955 3.1150 0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1597 2.9872 -1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9970 0.0103 0.1265 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0572 -1.1506 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3903 -0.7857 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8867 4.5105 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4225 -0.3056 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3759 -1.8881 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3446 5.4849 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4510 -0.3386 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6976 -0.5636 1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4844 -1.6886 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1884 -3.1175 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7548 -0.6296 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0014 -0.8546 2.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0300 -0.8878 1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4052 -2.7187 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1091 -4.1476 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2175 -3.9482 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2019 -5.0500 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8485 0.2468 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4496 0.6002 -2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7649 3.2779 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6465 1.9093 2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5175 1.6840 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0537 3.1300 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0873 3.7760 1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5756 2.3484 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9006 2.2110 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0162 3.5761 -2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4631 1.0400 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 0.1812 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1177 -1.4411 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3332 -2.0257 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7319 5.0802 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6806 3.7794 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7688 4.9793 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5309 6.1409 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1365 6.1257 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9175 -0.5400 2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6465 -0.7409 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3418 -3.2983 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2158 -1.0563 3.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0390 -1.1239 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2651 -2.5512 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9546 -5.0997 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0202 -0.1499 -2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9867 -4.9983 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6677 -4.9856 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7164 -6.0299 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6052 -0.2306 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5031 1.1642 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8010 -0.3003 -2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6981 1.0638 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2896 1.2906 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 55 1 0 0 0 0
2 22 1 0 0 0 0
2 29 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 39 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 48 1 0 0 0 0
20 25 1 0 0 0 0
20 49 1 0 0 0 0
21 26 2 0 0 0 0
21 50 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-ethoxy-6-[(2R)-9-ethyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
4.2 InChl
InChI=1S/C25H33N3O2/c1-4-28-15-13-25(14-16-28)26-21(19-11-9-18(3)10-12-19)17-22(27-25)20-7-6-8-23(24(20)29)30-5-2/h6-12,22,27,29H,4-5,13-17H2,1-3H3/t22-/m1/s1
4.3 InChlKey
USJWPWLXXQGWSG-JOCHJYFZSA-N
4.4 Canonical SMILES
CCN1CCC2(CC1)N[C@H](CC(=N2)C3=CC=C(C=C3)C)C4=C(C(=CC=C4)OCC)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
