3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-1.1224 0.9332 -2.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3584 3.5496 0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2249 3.2964 0.1716 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9643 1.0992 -1.1319 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6676 0.1719 -0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8692 2.4176 -0.2081 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7421 1.3954 0.0608 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4912 1.7059 0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3686 1.4424 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6461 0.8314 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2180 1.1002 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5125 2.8558 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6312 -0.5856 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 1.2678 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9114 -0.9737 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 -0.3730 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6483 -1.5782 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2594 -2.3102 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8595 -0.9347 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4496 -1.1754 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9820 -2.9191 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2681 -3.2772 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1360 -2.2989 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7261 -2.5396 -1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0693 -3.1013 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6095 3.0639 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3436 0.7888 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8515 2.4498 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7541 1.1046 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0013 4.2545 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8417 1.6171 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5521 1.4845 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3193 0.4137 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3428 2.2588 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6401 0.1991 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6399 -1.3177 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2604 -2.5899 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9124 -0.3206 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1955 -0.7519 -2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2276 -3.6888 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5054 -4.3247 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4025 -2.7365 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6766 -3.1640 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2849 -4.1634 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 12 2 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
3 30 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 33 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 35 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 34 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
20 24 2 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,6R)-3-benzyl-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
4.2 InChl
InChI=1S/C20H19N3O2/c24-19-17(10-13-6-2-1-3-7-13)22-20(25)18(23-19)11-14-12-21-16-9-5-4-8-15(14)16/h1-9,12,17-18,21H,10-11H2,(H,22,25)(H,23,24)/t17-,18+/m0/s1
4.3 InChlKey
CUVKAUWOMPJEMI-ZWKOTPCHSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C[C@H]2C(=O)N[C@@H](C(=O)N2)CC3=CNC4=CC=CC=C43
4.5 lsomeric SMILES
-
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
