3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
3.1272 -0.5345 1.9752 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8085 -0.5815 1.2954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 -1.2022 -0.6573 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3736 -3.0451 0.2558 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7559 0.0928 -0.1324 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0967 -1.2168 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8459 -1.9866 -1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2898 -1.9775 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3005 -2.2979 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7631 -2.2903 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0645 -0.1462 0.0315 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4363 1.1967 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0674 1.1809 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7616 -3.3807 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5424 -0.1749 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7785 2.4844 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3823 -4.2364 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5048 -0.3684 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9331 -0.0055 -1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2810 3.6283 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9417 2.5578 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8581 -0.3924 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2864 -0.0295 -1.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2488 -0.2229 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9466 4.8460 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6074 3.7752 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1099 4.9193 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1684 -0.5924 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 -1.4095 -2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 -2.9362 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8872 -1.3974 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7304 -2.9231 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8848 -1.3701 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6988 -2.8839 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8036 -2.8843 2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3136 -1.3605 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3855 -1.0459 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9452 -0.2914 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6123 1.4513 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8793 1.9918 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7871 -3.9586 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3724 -2.4829 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6358 -3.6577 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7286 -5.0674 -0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3195 -4.6707 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2054 0.1418 -2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3847 3.5998 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3433 1.6804 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5897 0.1014 -3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2799 -0.2302 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5610 5.7364 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5124 3.8329 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9279 -0.6545 2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6284 5.8672 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7863 -0.7533 1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4659 0.3734 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3696 -1.4261 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 53 1 0 0 0 0
2 22 1 0 0 0 0
2 28 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 37 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 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 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 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 46 1 0 0 0 0
20 25 1 0 0 0 0
20 47 1 0 0 0 0
21 26 2 0 0 0 0
21 48 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R)-9-ethyl-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol
4.2 InChl
InChI=1S/C23H29N3O2/c1-3-26-14-12-23(13-15-26)24-19(17-8-5-4-6-9-17)16-20(25-23)18-10-7-11-21(28-2)22(18)27/h4-11,20,25,27H,3,12-16H2,1-2H3/t20-/m1/s1
4.3 InChlKey
LDWHRFGVDJIWFW-HXUWFJFHSA-N
4.4 Canonical SMILES
CCN1CCC2(CC1)N[C@H](CC(=N2)C3=CC=CC=C3)C4=C(C(=CC=C4)OC)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
