3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
4.7790 -2.1359 0.2623 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7722 -2.1437 0.3284 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0065 0.8715 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2811 0.0628 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2883 0.0600 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0046 2.2761 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7329 -0.8714 -1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3847 0.1510 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9911 0.2669 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3488 -0.7630 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5931 3.2847 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6006 2.5819 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6046 -1.3974 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6022 -1.4038 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8946 -1.6013 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5415 -0.5810 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1529 -0.4631 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5059 -1.4951 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5951 4.5988 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 3.8961 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 4.9045 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2565 -3.1090 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5314 -1.9212 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9168 -2.0558 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8402 -3.0123 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0132 0.9671 -1.8708 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1881 -1.0412 -2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3514 0.7904 -2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 0.9757 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5205 -0.8449 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0641 3.0623 -1.9816 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0619 1.8241 1.5764 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2043 -2.3159 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3670 -0.4757 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6677 -0.2704 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5051 -2.1178 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0615 5.3839 -1.1479 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0594 4.1341 2.3738 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0016 5.9275 1.0280 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1736 -3.6012 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4975 -2.6337 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5189 -3.9034 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4174 -2.5644 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9282 -2.1571 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8925 -0.8888 1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7456 -2.6833 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6649 -2.4018 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3022 -1.0312 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8087 -3.5202 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7208 -2.4435 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0792 -3.7991 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 14 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 26 1 0 0 0 0
4 7 2 0 0 0 0
4 9 1 0 0 0 0
5 8 2 0 0 0 0
5 10 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
8 16 1 0 0 0 0
8 28 1 0 0 0 0
9 17 2 0 0 0 0
9 29 1 0 0 0 0
10 18 2 0 0 0 0
10 30 1 0 0 0 0
11 19 1 0 0 0 0
11 31 1 0 0 0 0
12 20 2 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
M ISO 6 26 2 31 2 32 2 37 2 38 2 39 2
4. 国际命名与标识
4.1 IUPAC Name
4-[deuterio-[4-(dimethylamino)phenyl]-(2,3,4,5,6-pentadeuteriophenyl)methyl]-N,N-dimethylaniline
4.2 InChl
InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3/i5D,6D,7D,8D,9D,23D
4.3 InChlKey
WZKXBGJNNCGHIC-OOBYGUTHSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)[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
