3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
-4.5244 1.3018 1.7581 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.2381 -4.1068 -1.4767 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1265 2.3118 -0.4353 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8411 2.2319 0.7522 N 0 0 2 0 0 0 0 0 0 0 0 0
2.4817 3.6310 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0346 2.1488 1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0573 1.5375 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 3.7568 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4642 -4.3930 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1239 2.9655 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8023 2.8118 2.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1711 4.6626 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4269 0.1011 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0451 3.0825 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8648 -4.5077 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4289 -4.9990 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4291 -5.1459 -1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 4.7795 -2.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1060 3.9895 -1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9959 1.4054 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1441 -2.9667 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5767 -0.4396 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2914 0.6637 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9662 -0.9018 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6426 -0.5083 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8825 -1.8089 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5829 -2.1109 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5606 -0.0066 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5574 -2.8451 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3158 -2.6871 -1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9981 -3.9539 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3080 4.1648 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2658 4.1588 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9107 2.5977 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2842 1.1057 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1521 1.5163 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8289 2.0449 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2144 2.2902 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6060 2.5301 3.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8577 2.4918 3.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8164 3.9042 2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 5.2842 -1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6994 -0.5184 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6281 -4.0779 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9238 -3.9746 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1328 -5.5543 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4257 -4.4784 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4149 -4.9276 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6378 -6.0575 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4407 -5.0784 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6623 -6.2080 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1558 -4.7325 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0456 5.4858 -2.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0139 4.0849 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1993 0.6755 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7941 1.9429 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3081 0.1644 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9791 -1.0543 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5533 -0.0421 1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9255 -2.5918 1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6304 -2.3518 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7291 -4.6824 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 28 1 0 0 0 0
2 30 1 0 0 0 0
2 31 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 32 1 0 0 0 0
5 33 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 13 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 18 2 0 0 0 0
12 42 1 0 0 0 0
13 22 2 0 0 0 0
13 43 1 0 0 0 0
14 19 2 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 19 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
20 23 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 26 3 0 0 0 0
22 26 1 0 0 0 0
22 57 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
24 28 2 0 0 0 0
25 58 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
28 59 1 0 0 0 0
29 31 2 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
4.2 InChl
InChI=1S/C27H31NOS2/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3/b8-6+
4.3 InChlKey
KIRGLCXNEVICOG-SOFGYWHQSA-N
4.4 Canonical SMILES
CCN(CC=CC#CC(C)(C)C)CC1=CC(=CC=C1)OCC2=CC(=CS2)C3=CSC=C3
4.5 lsomeric SMILES
CCN(C/C=C/C#CC(C)(C)C)CC1=CC(=CC=C1)OCC2=CC(=CS2)C3=CSC=C3
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
