3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-3.3796 -1.2239 1.0717 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3239 0.3031 -0.4428 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2534 -1.9228 1.7375 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6899 0.6692 0.5723 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0099 -0.1145 1.0497 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3532 -0.0420 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1182 -1.5697 1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2801 0.3535 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1611 -1.1017 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1785 -0.4809 -1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0936 1.3137 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4891 0.1986 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5996 -3.1039 2.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0615 0.4796 -2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3789 1.4367 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1383 -1.8375 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4709 2.4045 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9436 -0.1251 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8567 0.6145 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5897 -4.3460 1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2077 0.3756 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0987 1.0989 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9044 0.0845 -3.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0461 2.6590 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9810 -2.2325 -2.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1382 3.6267 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8641 -1.2716 -3.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4259 3.7539 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0962 0.4482 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5360 -2.2336 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6893 -1.6770 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1786 1.3959 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3896 -0.2553 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 0.7968 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6244 -0.8428 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 -3.2029 3.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6057 -2.9659 2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0550 1.5443 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8788 0.6036 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2328 -2.6231 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4680 2.3739 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0584 -1.1871 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1484 -0.0278 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0200 -0.4127 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6962 1.2521 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8569 -5.2260 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6003 -4.5170 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3077 -4.2595 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0925 1.4058 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4325 -0.2537 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9789 1.0030 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0124 2.1536 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8059 0.8324 -4.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0472 2.7593 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9511 -3.2883 -3.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6543 4.4810 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7401 -1.5792 -4.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9448 4.7060 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 29 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 20 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 23 1 0 0 0 0
14 38 1 0 0 0 0
15 24 1 0 0 0 0
15 39 1 0 0 0 0
16 25 2 0 0 0 0
16 40 1 0 0 0 0
17 26 2 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 27 2 0 0 0 0
23 53 1 0 0 0 0
24 28 2 0 0 0 0
24 54 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one
4.2 InChl
InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3
4.3 InChlKey
XFDJYSQDBULQSI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CC(C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3)CCN4CCOCC4
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
