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
4.9204 0.6879 0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7963 -1.7703 -0.4142 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8742 -0.9253 -0.9800 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2251 -1.0400 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6926 0.2293 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 -2.3472 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7965 0.3508 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6927 -1.2326 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5301 1.4168 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3935 0.4012 1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5852 0.4131 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1930 -2.8905 1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4739 -1.3345 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2905 -1.3118 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0275 1.9803 1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8359 1.9923 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5681 0.5766 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7794 0.5141 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9710 0.5260 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8528 -1.5156 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6694 -1.4928 -1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8307 3.1192 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6391 3.1314 -1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4505 -1.5947 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7044 0.1126 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1364 3.6947 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0453 -0.3153 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1450 -1.3758 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5140 -2.2224 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9807 -3.1053 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7924 0.3565 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1337 0.3798 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3959 -3.8117 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3583 -2.1824 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1320 -3.1304 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0236 -1.2729 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6945 -1.2352 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7993 1.5444 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4568 1.5661 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2389 0.5535 2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5452 0.5993 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4562 -1.5935 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1229 -1.5526 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2183 3.5577 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8774 3.5793 -2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2170 -0.7757 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8487 0.8606 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7619 4.5814 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5452 0.5571 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8682 -1.0204 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0483 -0.2514 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0380 -1.8021 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7198 -0.5422 -0.0110 H 1 0 0 0 0 0 0 0 0 0 0 0
9.7440 -1.8352 -1.2198 H 1 0 0 0 0 0 0 0 0 0 0 0
8.9936 -2.1314 0.3502 H 1 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 3 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 7 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
M ISO 3 53 2 54 2 55 2
4. 国际命名与标识
4.1 IUPAC Name
4-[1-phenyl-1-[4-[2-(trideuteriomethylamino)ethoxy]phenyl]but-1-en-2-yl]phenol
4.2 InChl
InChI=1S/C25H27NO2/c1-3-24(19-9-13-22(27)14-10-19)25(20-7-5-4-6-8-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/i2D3
4.3 InChlKey
KLPBCGLMGLFHNY-BMSJAHLVSA-N
4.4 Canonical SMILES
CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCNC)C3=CC=C(C=C3)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])NCCOC1=CC=C(C=C1)C(=C(CC)C2=CC=C(C=C2)O)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
