3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-2.5836 0.7939 1.7701 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6429 0.7305 1.4248 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6906 0.5270 -0.6383 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9271 0.3235 0.5612 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5197 1.2468 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4573 0.4296 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3724 -1.1404 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0300 1.2819 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3230 1.2205 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1372 -0.2603 1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2927 -1.7565 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8514 -1.8391 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8242 0.3388 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2922 0.6316 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6979 1.3215 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5118 -0.1593 2.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4546 0.9513 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7740 2.2236 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6748 0.3721 -1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0961 0.3999 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3571 -0.4380 -1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6921 -3.0710 0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2510 -3.1536 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1712 -3.7696 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1627 2.2554 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0635 0.4041 -1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3972 -0.9924 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2063 -0.2177 -2.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8074 1.3456 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2059 2.2853 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0957 0.9747 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0867 1.7753 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4538 -0.8778 2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2093 1.6632 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7229 -1.2468 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1354 -1.3750 -1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2426 0.8368 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7037 -0.7164 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2642 1.9692 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9695 -0.6982 2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0009 0.4873 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5476 2.0311 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2848 2.9383 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1108 -0.3590 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3270 1.1371 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7724 0.6562 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3222 -0.2830 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4092 -1.4841 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4092 -3.5509 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8461 -3.6973 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4826 -4.7929 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7421 2.9886 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5653 -0.3024 -2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7892 -1.2761 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3215 -1.7723 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4380 -1.0141 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2226 0.8364 -3.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2358 -0.5654 -2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7856 -0.7853 -3.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8886 1.3709 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 34 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
3 21 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 30 1 0 0 0 0
5 31 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 18 2 0 0 0 0
8 19 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
10 16 2 0 0 0 0
10 33 1 0 0 0 0
11 22 1 0 0 0 0
11 35 1 0 0 0 0
12 23 2 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 25 1 0 0 0 0
18 43 1 0 0 0 0
19 26 2 0 0 0 0
19 44 1 0 0 0 0
20 27 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 28 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 2 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 29 2 0 0 0 0
25 52 1 0 0 0 0
26 29 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 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
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[2-(diethylamino)ethoxy]phenyl]-1,2-diphenylethanol
4.2 InChl
InChI=1S/C26H31NO2/c1-3-27(4-2)19-20-29-25-17-15-24(16-18-25)26(28,23-13-9-6-10-14-23)21-22-11-7-5-8-12-22/h5-18,28H,3-4,19-21H2,1-2H3
4.3 InChlKey
ZHLXWJSSVXYFJC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)CCOC1=CC=C(C=C1)C(CC2=CC=CC=C2)(C3=CC=CC=C3)O
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
