3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
-1.5201 3.4756 0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4186 -3.0847 -0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0601 1.2774 -0.2879 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2012 2.8929 0.3495 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9346 0.3053 -0.3900 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4642 1.5429 -0.4332 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7583 2.6052 -1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0916 2.0817 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6534 3.6198 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6270 -0.1035 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1807 2.3135 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6535 -0.9702 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2505 2.0117 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1844 -2.3826 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0982 2.1305 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 1.6153 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9476 1.4461 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0929 -3.3643 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3983 1.1410 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1646 -2.6716 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4551 1.8459 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0833 1.3308 1.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2183 -0.9604 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3620 0.0974 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6424 -4.6648 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6150 -3.9722 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2884 -4.9687 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7414 -1.8448 -1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1125 1.4182 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2709 -4.1633 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9867 0.6195 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 3.0816 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3023 2.1394 -2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4285 2.6912 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4587 1.2665 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0643 4.4779 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4447 3.9894 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5272 3.5382 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2587 -0.5312 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6137 -0.0925 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0408 -0.5263 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6671 -0.9821 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7223 2.4438 -1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0614 1.5299 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5856 0.6542 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8891 2.1200 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1121 1.9550 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4523 1.0221 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8776 -1.9026 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1524 -0.8136 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2890 -1.5058 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7873 -0.4691 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5800 -0.4611 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2844 -5.4897 -0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6695 -4.2080 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0637 -5.9810 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8168 -1.3000 -2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7130 -2.2900 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0489 -2.6794 -1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8081 2.0686 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9942 1.9601 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1862 1.2294 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2874 -3.7617 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0163 -4.5490 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2906 -4.9502 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 18 1 0 0 0 0
2 30 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 38 1 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 18 1 0 0 0 0
14 20 2 0 0 0 0
15 21 1 0 0 0 0
15 43 1 0 0 0 0
16 22 2 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 25 2 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 26 1 0 0 0 0
20 49 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 28 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 29 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
26 27 2 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(diethylaminomethyl)-N-[2-(2-methoxyphenyl)ethyl]-N-[(3R)-pyrrolidin-3-yl]benzamide
4.2 InChl
InChI=1S/C25H35N3O2/c1-4-27(5-2)19-20-10-12-22(13-11-20)25(29)28(23-14-16-26-18-23)17-15-21-8-6-7-9-24(21)30-3/h6-13,23,26H,4-5,14-19H2,1-3H3/t23-/m1/s1
4.3 InChlKey
XKPJTOHUPQWSOJ-HSZRJFAPSA-N
4.4 Canonical SMILES
CCN(CC)CC1=CC=C(C=C1)C(=O)N(CCC2=CC=CC=C2OC)C3CCNC3
4.5 lsomeric SMILES
CCN(CC)CC1=CC=C(C=C1)C(=O)N(CCC2=CC=CC=C2OC)[C@@H]3CCNC3
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
