3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
8.3320 -0.5951 -0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3509 2.1653 0.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0074 -0.1125 -0.2765 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8487 -0.3820 -0.3958 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9670 -2.3795 0.0594 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9705 0.0409 0.2482 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1002 4.3274 -0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7894 0.6781 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6376 -1.4238 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2178 0.8986 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0601 -1.2730 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3693 -0.2702 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2901 -0.6164 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7358 -0.7952 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2436 -0.4732 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6532 -1.1771 1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0736 -1.3905 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9906 0.6509 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8696 -1.6820 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0238 -0.3786 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3911 0.5419 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9764 -0.6787 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2606 -1.8130 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6830 -2.6097 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2029 -1.0258 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4655 1.4117 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9936 1.0301 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3580 -0.3318 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6180 0.6742 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1415 1.7375 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3045 1.0649 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9855 1.0197 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1187 3.1670 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8167 0.1816 -2.2141 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3273 1.6622 -1.3800 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6681 -1.9855 -1.0229 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0791 -2.0311 0.6402 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1975 1.5479 0.1544 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7799 1.4144 -1.5188 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0336 -0.8607 1.4817 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5058 -2.2720 0.5338 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4437 -1.0194 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7302 0.6760 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2469 0.1787 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9732 -1.5425 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0864 0.1326 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7775 -1.5738 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6356 -0.3921 1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2849 -2.0930 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 1.5956 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2836 -2.5457 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3199 -3.6205 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7537 -2.7459 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6443 -3.0985 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4007 2.4484 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0869 1.5558 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2637 -0.8546 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1941 1.6203 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7337 -0.9001 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9541 0.2517 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 29 1 0 0 0 0
2 32 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
5 54 1 0 0 0 0
6 32 1 0 0 0 0
6 59 1 0 0 0 0
6 60 1 0 0 0 0
7 33 3 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 20 1 0 0 0 0
17 24 2 0 0 0 0
18 21 1 0 0 0 0
18 50 1 0 0 0 0
19 23 2 0 0 0 0
19 51 1 0 0 0 0
20 25 2 0 0 0 0
20 27 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
23 53 1 0 0 0 0
24 52 1 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 55 1 0 0 0 0
27 30 2 0 0 0 0
27 56 1 0 0 0 0
28 31 2 0 0 0 0
28 57 1 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
31 58 1 0 0 0 0
M ISO 8 34 2 35 2 36 2 37 2 38 2 39 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1-benzofuran-2-carboxamide
4.2 InChl
InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)/i9D2,10D2,11D2,12D2
4.3 InChlKey
SGEGOXDYSFKCPT-PMCMNDOISA-N
4.4 Canonical SMILES
C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C(=O)N
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1CCCCC2=CNC3=C2C=C(C=C3)C#N)([2H])[2H])([2H])[2H])C4=CC5=C(C=C4)OC(=C5)C(=O)N)([2H])[2H])[2H]
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
