3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
2.4250 0.9864 -1.6674 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9522 -2.7855 -0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0054 -0.2644 -1.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3158 0.0504 1.0279 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0471 -1.4899 -0.8185 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9054 -0.3773 -0.1301 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2903 2.8503 -0.9544 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1208 -0.4229 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9844 0.7660 0.2262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7256 -1.0475 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8515 0.1464 -1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0639 -0.3452 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2159 -0.5380 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0523 0.2894 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 -2.3732 -1.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6435 1.5316 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2344 -1.8288 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6497 -0.9614 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6920 3.8993 -1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4457 3.7027 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5433 4.7264 -1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4800 1.1047 2.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3227 -3.7684 -1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6460 -2.4142 -3.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2954 -0.2507 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6602 -1.3930 1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4827 0.6708 3.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0713 -0.5772 2.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9337 -0.0946 1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0384 0.2079 2.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3134 1.4146 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1704 -1.0556 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9439 -2.0979 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3940 0.1263 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0542 1.2056 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9167 0.7074 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5852 -0.8221 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1555 -1.6139 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8279 -0.1118 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3035 -2.0069 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5852 3.6369 -2.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6977 4.2756 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9206 3.9997 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5642 3.3268 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8080 5.7422 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3467 4.7668 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0333 2.0836 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2077 -4.2842 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4219 -3.7554 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0826 -4.3987 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 -2.9399 -2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9188 -1.4018 -3.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2365 -2.9340 -3.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1372 -2.3615 1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 1.3070 3.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8534 -0.9149 3.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7506 -0.9944 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5309 0.7938 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0992 0.3155 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7043 1.1066 2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9097 -0.6736 2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 25 2 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 22 2 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
15 40 1 0 0 0 0
17 18 1 0 0 0 0
18 26 2 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 27 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
27 28 2 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(azetidine-1-carbonyl)-1'-(2-methoxyacetyl)-2-propan-2-ylspiro[4H-isoquinoline-3,4'-piperidine]-1-one
4.2 InChl
InChI=1S/C23H31N3O4/c1-16(2)26-21(28)18-8-5-4-7-17(18)20(22(29)25-11-6-12-25)23(26)9-13-24(14-10-23)19(27)15-30-3/h4-5,7-8,16,20H,6,9-15H2,1-3H3
4.3 InChlKey
USJSIROCTOZMLP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C(=O)C2=CC=CC=C2C(C13CCN(CC3)C(=O)COC)C(=O)N4CCC4
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
