3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
-0.3643 2.2375 -1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6998 -1.9453 0.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9792 -2.9885 0.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9697 0.4549 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4810 -0.0247 1.8799 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5903 -1.6648 0.1582 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3705 1.8726 0.1829 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3093 0.3199 0.1363 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8525 0.8428 -0.8496 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7831 1.2006 1.4547 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3035 0.8068 -1.2053 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2602 0.9738 1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6679 0.2256 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4013 2.8498 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7602 -0.1863 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8299 0.5692 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2872 -1.2451 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8112 -0.1702 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5182 -0.6452 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4865 -1.0511 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5354 1.7620 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8977 -0.7239 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9327 1.7087 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4025 -2.0658 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6076 0.4761 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1874 -3.5894 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2430 2.4577 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4631 1.3900 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9461 1.9254 2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 0.5155 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2097 1.9549 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 0.3927 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6626 -0.8676 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8194 0.4680 -2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9570 3.4916 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9415 3.5216 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5283 -0.0645 2.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4637 0.6426 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2244 -1.0965 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4110 -1.0331 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 2.7203 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4107 -1.6792 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4997 2.6357 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1588 -2.3432 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9501 -1.6932 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8526 -2.9729 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4578 -4.6368 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0017 -3.0907 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2644 -3.5464 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2707 -0.4698 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 17 2 0 0 0 0
3 6 1 0 0 0 0
3 26 1 0 0 0 0
4 25 1 0 0 0 0
4 50 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
5 37 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 25 2 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
4.2 InChl
InChI=1S/C20H24N2O4/c1-3-11-9-21-16-8-20(18-7-13(11)14(16)10-26-18)15-5-4-12(23)6-17(15)22(25-2)19(20)24/h3-6,13-14,16,18,21,23H,7-10H2,1-2H3/b11-3+
4.3 InChlKey
FALAMCOLIJTCTR-QDEBKDIKSA-N
4.4 Canonical SMILES
CC=C1CNC2CC3(C4CC1C2CO4)C5=C(C=C(C=C5)O)N(C3=O)OC
4.5 lsomeric SMILES
C/C=C/1\CNC2CC3(C4CC1C2CO4)C5=C(C=C(C=C5)O)N(C3=O)OC
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
