3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-0.2340 3.4037 -1.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8482 1.4413 1.8283 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8699 -2.6830 -0.2291 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8260 -1.4386 -0.8871 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9604 -2.5909 -0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5691 -3.1755 0.7204 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 2.5249 0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 1.7890 0.1509 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3823 2.4772 0.7156 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4504 1.5994 1.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5616 2.8616 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8697 1.8394 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0164 2.8487 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3792 1.7523 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4676 1.3890 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6584 0.6606 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 0.4336 -1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6095 -0.7226 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7892 1.3929 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6723 -0.4765 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9992 0.1556 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7247 -1.3454 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8417 -0.6348 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9052 0.7377 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9632 -1.6953 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2901 -1.0634 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2721 -1.9887 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2033 -2.7347 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2677 -2.4961 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9260 -4.2612 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6817 3.4018 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3134 1.8761 2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2475 0.5312 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8499 3.0169 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8326 3.7824 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0051 2.4099 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2411 2.0758 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5594 1.6102 -2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9944 0.7347 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 2.2693 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7354 -1.2952 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8116 2.4743 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6518 -0.2553 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7981 0.8709 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7870 1.2937 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3118 -1.2847 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8231 -3.3678 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1560 -3.1876 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4924 -1.7292 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 -2.2688 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7870 -3.4582 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1056 -4.4997 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8310 -4.0215 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1261 -5.1362 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 22 1 0 0 0 0
3 28 1 0 0 0 0
4 23 1 0 0 0 0
4 28 1 0 0 0 0
5 25 1 0 0 0 0
5 29 1 0 0 0 0
6 27 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 24 2 0 0 0 0
19 42 1 0 0 0 0
20 25 1 0 0 0 0
20 43 1 0 0 0 0
21 26 2 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
4.2 InChl
InChI=1S/C22H24N2O6/c1-27-17-5-3-14(9-19(17)28-2)7-8-24-21(25)11-16(22(24)26)23-12-15-4-6-18-20(10-15)30-13-29-18/h3-6,9-10,16,23H,7-8,11-13H2,1-2H3/t16-/m1/s1
4.3 InChlKey
RABXTWXYUCXXKL-MRXNPFEDSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CCN2C(=O)C[C@H](C2=O)NCC3=CC4=C(C=C3)OCO4)OC
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
