3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 89 0 1 0 0 0 0 0999 V2000
-4.6212 3.8710 0.8452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8723 -4.6955 -2.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5615 0.9728 -0.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1379 3.1731 2.4871 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1916 -0.5962 1.5283 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7228 1.8388 1.2464 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0549 1.9860 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1371 2.1684 2.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9670 0.5172 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7161 3.1380 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8624 2.4626 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 0.6962 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4824 0.6805 1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5791 2.5650 -1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7165 0.4380 1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9722 2.7897 -1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8782 -0.2067 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8836 -1.4425 2.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6341 -0.3701 1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1288 -2.9252 2.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0226 0.0710 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4053 2.9945 -2.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4882 -0.7230 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7986 3.2193 -3.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6498 -1.3679 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5151 3.3217 -3.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4548 -1.6260 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3078 -3.3995 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5100 0.2862 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8193 -3.3118 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0522 1.5462 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9688 -3.9384 1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3381 -0.7854 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0294 -3.7567 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4193 1.7083 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2309 -4.2855 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2305 0.6464 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3336 -3.8409 -2.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2593 2.8940 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7516 -4.3940 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7185 -0.6106 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0738 -4.1276 -3.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5637 2.4187 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0449 2.6561 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3174 2.5891 3.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5716 1.3264 3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9599 0.1557 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4927 -0.2428 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4356 3.8149 3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5369 1.0802 2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9338 1.4428 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6816 2.3025 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7865 1.1114 2.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9830 2.7068 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 -0.0612 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4693 -1.1477 3.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1665 -1.3493 2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9718 0.3624 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1911 -1.2899 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1897 -3.1295 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8845 -3.5170 3.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5186 0.9964 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7067 -0.6816 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4065 3.0688 -3.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1164 -0.9239 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6627 3.4709 -3.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6168 -2.0757 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3799 3.6540 -4.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0538 -2.5311 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8150 -2.9271 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4238 2.3758 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3611 -4.0062 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9106 -1.7652 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7461 -2.9205 -2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 -4.6806 -2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8913 3.8151 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3780 3.0322 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7362 -4.8125 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3611 -1.4365 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5674 -3.2044 -3.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0542 -4.8212 -3.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6609 2.7993 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4376 2.7538 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 36 1 0 0 0 0
2 42 1 0 0 0 0
3 37 1 0 0 0 0
3 43 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 49 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 44 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 45 1 0 0 0 0
8 46 1 0 0 0 0
9 13 1 0 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 22 1 0 0 0 0
14 52 1 0 0 0 0
15 23 1 0 0 0 0
15 53 1 0 0 0 0
16 24 2 0 0 0 0
16 54 1 0 0 0 0
17 25 2 0 0 0 0
17 55 1 0 0 0 0
18 20 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 21 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 28 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 29 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 26 2 0 0 0 0
22 64 1 0 0 0 0
23 27 2 0 0 0 0
23 65 1 0 0 0 0
24 26 1 0 0 0 0
24 66 1 0 0 0 0
25 27 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 31 2 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
30 70 1 0 0 0 0
31 35 1 0 0 0 0
31 71 1 0 0 0 0
32 40 2 0 0 0 0
32 72 1 0 0 0 0
33 41 2 0 0 0 0
33 73 1 0 0 0 0
34 36 2 0 0 0 0
34 38 1 0 0 0 0
35 37 2 0 0 0 0
35 39 1 0 0 0 0
36 40 1 0 0 0 0
37 41 1 0 0 0 0
38 42 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
39 43 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
41 79 1 0 0 0 0
42 80 1 0 0 0 0
42 81 1 0 0 0 0
43 82 1 0 0 0 0
43 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[bis[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino]ethyl]-3,3-diphenylpyrrolidin-2-one
4.2 InChl
InChI=1S/C38H40N2O3/c41-37-38(32-7-3-1-4-8-32,33-9-5-2-6-10-33)34(27-39-37)17-22-40(20-15-28-11-13-35-30(25-28)18-23-42-35)21-16-29-12-14-36-31(26-29)19-24-43-36/h1-14,25-26,34H,15-24,27H2,(H,39,41)
4.3 InChlKey
TZKTWIYOLHVOCQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COC2=C1C=C(C=C2)CCN(CCC3CNC(=O)C3(C4=CC=CC=C4)C5=CC=CC=C5)CCC6=CC7=C(C=C6)OCC7
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
