3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
0.5279 -0.4959 2.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8746 2.9178 -0.2662 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3127 1.1975 0.2472 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6059 -0.3133 -0.5449 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3024 0.6327 -0.6875 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7848 0.2530 0.5330 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8823 -0.8441 1.1395 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1109 1.5363 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1701 1.9472 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3939 -1.1560 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3413 -0.1983 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5622 -0.5334 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8770 0.3832 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5382 1.7423 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7314 -2.4854 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9036 -1.8292 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9637 -2.8152 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8092 -0.1165 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4962 0.1773 -2.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4197 0.5797 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4746 -1.7644 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 1.4564 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8251 2.3646 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0958 1.8402 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3654 3.0075 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1006 -0.2736 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7550 1.4667 -0.5217 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0401 -3.2927 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2273 0.6705 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8524 -2.0798 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3507 -0.4207 2.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1843 -3.8554 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9462 -1.2028 0.4072 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4564 0.1252 1.4703 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7994 0.3417 0.3589 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8416 0.5669 -2.8025 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4551 0.7013 -2.0921 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6773 -0.8841 -2.2191 H 1 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 31 1 0 0 0 0
2 14 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 26 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
12 16 2 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
M ISO 7 27 2 33 2 34 2 35 2 36 2 37 2 38 2
4. 国际命名与标识
4.1 IUPAC Name
(9S,10S)-10-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
4.2 InChl
InChI=1S/C14H19N3O2/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19)/t11-,13-/m0/s1/i1D3,2D3,8D
4.3 InChlKey
ZSTCZWJCLIRCOJ-FNKPLXHESA-N
4.4 Canonical SMILES
CC(C)NC1CCN2C3=C(C1O)C=CC=C3NC2=O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])N[C@H]1CCN2C3=C([C@@H]1O)C=CC=C3NC2=O
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
