3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
1.7183 -3.8829 2.4880 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5785 4.9899 0.8972 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2646 5.1929 0.2103 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3687 -2.2321 -0.7934 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2081 0.0176 -1.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3133 0.2661 -0.6128 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4314 -0.9966 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1955 -0.9253 -2.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4679 -1.0560 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2583 0.1802 -2.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5227 0.0535 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4649 -2.2022 0.1743 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3673 -1.0164 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5682 0.2627 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2457 1.0468 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2476 -3.5034 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2782 1.5680 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4708 0.6540 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3340 -4.2773 1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8840 -3.9223 -0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5939 2.6858 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6259 1.6700 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5001 -0.0514 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5762 0.9954 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0572 -5.4700 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6072 -5.1150 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6938 -5.8888 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2574 3.9056 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 2.8898 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6052 4.0076 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6348 -0.4154 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7107 0.6312 1.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7400 -0.0743 1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2037 4.8007 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6409 5.2116 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4967 -0.7519 -2.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6934 -1.8848 -2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9800 -2.0284 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9716 -0.9735 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7792 1.1673 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7899 0.1142 -3.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2208 -0.1289 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0574 1.0317 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7589 -2.3377 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0398 -2.0339 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9065 -1.1721 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1149 -0.8851 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5646 1.2048 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8732 2.0251 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8293 -3.3424 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5503 2.5531 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1808 0.8197 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4299 -0.3257 -1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7921 1.5605 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1331 -6.0829 2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1019 -5.4421 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2567 -6.8176 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3346 2.8955 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8885 -4.5429 3.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4362 -0.9650 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7946 0.9004 2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6238 -0.3572 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1782 5.7648 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0800 4.0910 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3893 4.5272 0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7724 4.9954 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2413 4.5529 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0055 6.2310 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 59 1 0 0 0 0
2 28 1 0 0 0 0
2 34 1 0 0 0 0
3 30 1 0 0 0 0
3 35 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 44 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 25 2 0 0 0 0
20 26 1 0 0 0 0
20 50 1 0 0 0 0
21 28 1 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 31 1 0 0 0 0
23 53 1 0 0 0 0
24 32 2 0 0 0 0
24 54 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
26 27 2 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R)-9-benzyl-4-(3,4-dimethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
4.2 InChl
InChI=1S/C29H33N3O3/c1-34-27-13-12-22(18-28(27)35-2)24-19-25(23-10-6-7-11-26(23)33)31-29(30-24)14-16-32(17-15-29)20-21-8-4-3-5-9-21/h3-13,18,25,31,33H,14-17,19-20H2,1-2H3/t25-/m1/s1
4.3 InChlKey
AKOJZWBPQQLILY-RUZDIDTESA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=NC3(CCN(CC3)CC4=CC=CC=C4)N[C@H](C2)C5=CC=CC=C5O)OC
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
