3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 0 0 0 0 0 0999 V2000
-5.5820 -0.2344 -0.4428 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6230 4.8909 -0.4349 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0251 -4.6521 -0.4448 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0620 -0.0036 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5085 -0.0643 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6602 1.3132 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7687 -1.2540 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 -0.6840 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4614 0.4988 1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3101 2.0014 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4778 -1.2916 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6623 1.8132 1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8091 -2.3451 1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2141 -0.1776 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9637 3.6896 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2676 -3.5110 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2614 -0.7407 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8141 0.4423 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9618 3.1896 -0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2273 -2.4200 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3141 3.0014 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5585 -3.4734 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5799 0.3481 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0070 -0.8695 -1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6659 5.4185 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2716 5.6092 -1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7592 -4.7038 -1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0732 -5.7912 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0477 -0.0032 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1969 -1.1195 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1647 0.9875 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4553 1.6349 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4556 -0.4673 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9459 1.2857 2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2591 -2.3296 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5215 -1.2305 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5161 0.8957 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 3.6860 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7583 -2.4019 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0867 3.3483 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5571 -4.2960 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5716 -0.1317 1.4171 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.4243 1.4266 0.5472 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.5924 0.2206 0.0329 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.5794 -0.3650 -2.5481 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7295 -1.9294 -1.6896 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.0954 -0.8314 -1.7950 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2801 5.6437 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5054 4.7189 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0771 6.3553 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4529 4.9977 -2.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2236 5.9285 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8713 6.5185 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0847 -4.6200 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5155 -3.9124 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2946 -5.6528 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5006 -5.5147 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0763 -6.2216 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7030 -6.5938 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 16 1 0 0 0 0
3 27 1 0 0 0 0
3 28 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
4 29 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 17 1 0 0 0 0
8 30 1 0 0 0 0
9 18 2 0 0 0 0
9 31 1 0 0 0 0
10 19 1 0 0 0 0
10 32 1 0 0 0 0
11 20 1 0 0 0 0
11 33 1 0 0 0 0
12 21 2 0 0 0 0
12 34 1 0 0 0 0
13 22 2 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 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
M ISO 6 42 2 43 2 44 2 45 2 46 2 47 2
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-[bis(trideuteriomethyl)amino]phenyl]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
4.2 InChl
InChI=1S/C25H31N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,25H,1-6H3/i1D3,2D3
4.3 InChlKey
OAZWDJGLIYNYMU-WFGJKAKNSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C([2H])([2H])[2H]
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
