3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
3.5561 1.9871 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0869 3.1515 -0.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8728 1.3846 -0.9245 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5891 -0.1847 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6973 -1.5566 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9878 -2.3590 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2136 0.3962 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7560 0.6813 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4826 -2.4075 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4799 0.6901 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2922 0.6085 1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 -2.6123 -1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4097 1.0544 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2217 1.1382 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0333 -2.8344 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1605 -2.7458 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3068 1.4601 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7604 1.2306 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5726 1.1491 1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5290 1.8847 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3409 1.9685 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1082 -3.6335 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3020 -3.5451 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9949 2.3417 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4854 1.6908 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7758 -3.9889 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8901 1.7000 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2182 1.3506 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8776 -3.3187 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7888 -1.8342 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0600 0.5216 -1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2717 0.3707 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5839 -1.6792 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3896 -3.1542 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7092 -3.2198 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0610 0.7058 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7238 0.8574 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5467 -2.5658 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1982 -2.4059 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2865 1.4838 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9931 1.3253 2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0343 2.1716 2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6937 2.3176 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4770 -3.9792 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8222 -3.8213 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3016 0.6969 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3923 2.4506 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6648 -4.6109 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9382 0.9706 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0906 2.6826 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8311 2.0830 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2681 3.3707 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9343 1.1053 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3068 0.5814 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5020 2.3199 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 24 1 0 0 0 0
2 52 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
3 51 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
6 12 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 18 1 0 0 0 0
10 31 1 0 0 0 0
11 19 2 0 0 0 0
11 32 1 0 0 0 0
12 33 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
14 21 2 0 0 0 0
14 37 1 0 0 0 0
15 22 1 0 0 0 0
15 38 1 0 0 0 0
16 23 2 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
22 44 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
4.2 InChl
InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-
4.3 InChlKey
MHJBZVSGOZTKRH-IZHYLOQSSA-N
4.4 Canonical SMILES
CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCNC)C3=CC=CC=C3
4.5 lsomeric SMILES
CC/C(=C(\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCNC)/C3=CC=CC=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
