3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
3.3161 1.0660 2.4160 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2025 -1.3586 0.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0656 -0.0741 -0.7067 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2887 0.7117 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1242 1.2056 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0560 -1.3917 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7294 -1.7265 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0551 -0.5647 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3075 2.0815 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7945 0.4342 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0596 2.6221 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1092 -2.3036 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4743 -0.4076 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4374 -3.0349 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1518 0.9482 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7955 -3.5953 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4808 -3.9576 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2117 3.5240 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6525 0.9605 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2566 1.0127 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4393 0.9180 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6474 1.0224 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8302 0.9278 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4343 0.9800 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9188 1.5520 -1.7063 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8660 0.0531 -1.7659 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4918 0.3479 0.6548 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4746 1.7746 0.7562 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9882 1.4974 -0.9756 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9416 2.9188 -0.9514 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6102 1.4623 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3743 3.1887 1.5129 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.4489 1.7892 1.4686 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1353 -2.0306 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5782 -3.3422 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7064 1.7260 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8935 1.2073 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5904 -4.3280 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2616 -4.9682 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9327 2.9803 -0.1605 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.8503 4.3859 -0.1119 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.7367 3.8979 1.3427 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9857 0.8742 -2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1337 1.0627 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4430 0.8941 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5173 0.9874 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 9 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 14 2 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
M ISO 8 25 2 26 2 27 2 28 2 29 2 30 2 32 2 33 2
M ISO 3 40 2 41 2 42 2
4. 国际命名与标识
4.1 IUPAC Name
2-(2-chlorophenyl)-1-[1-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)indol-3-yl]ethanone
4.2 InChl
InChI=1S/C21H22ClNO/c1-2-3-8-13-23-15-18(17-10-5-7-12-20(17)23)21(24)14-16-9-4-6-11-19(16)22/h4-7,9-12,15H,2-3,8,13-14H2,1H3/i1D3,2D2,3D2,8D2,13D2
4.3 InChlKey
YDINKDBAZJOSLV-POHNCBRYSA-N
4.4 Canonical SMILES
CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3Cl
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])N1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3Cl
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
