3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
2.6634 1.8412 2.3028 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8226 -1.5307 -1.7992 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1020 1.9519 -2.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0531 0.0111 0.9860 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6566 -0.0080 -0.4800 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8926 0.6167 0.7571 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3094 1.5230 -1.7081 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6044 0.6658 -0.2788 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2987 -0.5379 -0.6428 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6757 1.3078 0.1584 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2566 1.5054 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0502 0.1947 -0.6328 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9919 0.3813 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7590 1.2692 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8039 -0.5809 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9203 1.4698 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3338 -0.6272 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0982 0.3936 1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1486 0.0326 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1775 -1.7422 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9397 0.8921 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4106 -0.2380 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5463 -2.8585 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 0.7851 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7841 -0.3610 1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7220 0.1426 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6213 -4.0341 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3743 -3.0079 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9564 0.5424 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2054 -0.8211 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 2.0593 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1665 1.1388 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0181 2.5663 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1436 1.0882 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8498 -0.6107 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1347 -1.6748 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9027 -0.4406 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3553 1.2799 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9318 -0.6175 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6224 0.9441 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7342 -1.6959 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8052 1.9783 -2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7008 -0.6188 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9656 1.2107 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1245 -0.8500 2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -3.8860 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6501 -4.1858 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 -4.9439 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9440 -3.7831 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3934 -3.3122 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4726 -2.0958 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8565 1.6294 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9708 0.3434 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8559 0.0358 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 26 1 0 0 0 0
4 29 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
7 42 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 20 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 21 2 0 0 0 0
13 22 1 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 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 43 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,6S,9S)-6'-methoxy-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,3'-1H-indole]-2,2',8-trione
4.2 InChl
InChI=1S/C22H25N3O4/c1-12(2)9-18-22(14-7-6-13(29-3)10-15(14)23-21(22)28)11-17-19(26)24-8-4-5-16(24)20(27)25(17)18/h6-7,9-10,16-18H,4-5,8,11H2,1-3H3,(H,23,28)/t16-,17-,18-,22-/m0/s1
4.3 InChlKey
MQJKGSIAJNXSCM-ORGXJRBJSA-N
4.4 Canonical SMILES
CC(=CC1C2(CC3N1C(=O)C4CCCN4C3=O)C5=C(C=C(C=C5)OC)NC2=O)C
4.5 lsomeric SMILES
CC(=C[C@H]1[C@]2(C[C@@H]3N1C(=O)[C@@H]4CCCN4C3=O)C5=C(C=C(C=C5)OC)NC2=O)C
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
