3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
1.4243 1.6962 -1.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8954 -0.9357 -1.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9757 1.8764 0.8558 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1486 1.1479 1.5817 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8580 -0.2256 0.3434 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6323 -0.4330 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6709 -1.0319 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8259 -1.7008 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3906 -2.4139 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2049 -0.0679 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9358 0.9989 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 1.2638 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2509 -0.8032 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7119 1.8684 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0329 -0.2072 -1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2347 1.1207 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6938 0.1700 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1810 -1.6323 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5833 -1.0234 2.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2498 -2.2085 1.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0865 0.6026 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7016 2.0498 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2382 2.1687 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5501 -2.2800 -2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4330 -0.9466 -1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6987 -0.6845 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5553 -1.5896 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9166 -2.1469 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2702 -3.0391 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6456 -3.0000 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5153 -1.8245 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5229 2.9008 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4101 2.0263 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8288 0.3967 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7416 0.3133 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3413 1.0771 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4193 -2.1350 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1533 -1.7484 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7775 -0.8741 3.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5126 -1.1854 2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0038 -2.9987 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2840 -2.6367 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1377 0.5678 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4968 0.2250 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3445 2.5012 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8616 2.6251 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9993 3.2248 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0361 1.6258 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4010 -2.7082 -2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3098 -2.3240 -2.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4069 -2.8895 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 24 1 0 0 0 0
3 11 2 0 0 0 0
3 12 1 0 0 0 0
4 11 1 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5'-methoxy-6'-(3-pyrrolidin-1-ylpropoxy)spiro[cyclobutane-1,3'-indole]-2'-amine
4.2 InChl
InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21)
4.3 InChlKey
BKCDJTRMYWSXMC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C3(CCC3)C(=N2)N)OCCCN4CCCC4
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
