3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
-4.4297 1.1029 0.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1024 -1.2187 -0.2285 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3664 0.2926 -0.0734 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3177 -0.6786 -0.5924 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2753 1.4270 -0.4333 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3187 0.4368 0.1285 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1287 1.2037 0.1394 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5889 -0.2497 -0.2276 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0489 -0.5339 0.2758 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5776 0.9644 -0.5951 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8889 -0.9800 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5358 -1.3040 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9455 2.7848 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1199 2.2625 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4306 2.5000 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 0.5672 -0.3341 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5536 1.9795 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4918 0.5106 1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1213 -0.5674 1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6079 -1.8619 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8723 0.4947 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9094 -2.0549 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9004 -0.9682 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5316 -1.3512 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7191 -2.6117 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4235 -1.7362 1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7244 -0.4104 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1974 1.2691 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0862 1.3083 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6185 -0.3042 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5450 0.6715 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9164 -1.0849 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5873 -1.7252 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5274 -1.4044 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8013 -2.2896 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5448 3.5370 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8175 3.1648 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8284 3.2558 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0863 2.3035 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0550 2.9839 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7191 2.9312 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8800 0.5165 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2234 2.7134 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6541 2.1204 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5610 0.3198 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2103 -0.2416 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8566 1.4866 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7138 0.3354 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1535 -0.6643 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5698 -1.4213 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9391 -2.7092 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0049 1.0702 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2828 -3.0232 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7602 -1.1017 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7865 -2.3626 -2.1069 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8733 -3.2989 -0.9214 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.6317 -3.1505 -0.7636 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3913 -0.8702 1.9577 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5201 -2.3283 1.4781 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2851 -2.3402 1.5978 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.6976 0.4651 0.2608 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.7646 -0.0446 -1.4279 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.6683 -0.9294 -0.1906 H 1 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 23 2 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
3 52 1 0 0 0 0
4 21 1 0 0 0 0
4 24 1 0 0 0 0
4 54 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 28 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 2 0 0 0 0
20 51 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
M ISO 8 55 2 56 2 57 2 58 2 59 2 60 2 61 2 62 2
M ISO 1 63 2
4. 国际命名与标识
4.1 IUPAC Name
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
4.2 InChl
InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1/i1D3,2D3,3D3
4.3 InChlKey
DBEPLOCGEIEOCV-BSRKVXQGSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CCC4C3(C=CC(=O)N4)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)N4)C)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
