3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
8.3646 0.4724 -1.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5069 0.5934 1.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4710 -2.5555 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2675 -1.5552 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9784 -2.2115 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5742 -0.8643 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9395 -2.4646 -1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7955 -3.9719 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5805 0.2210 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8400 -0.1303 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9910 -3.1976 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2021 -0.5556 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3208 1.6677 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6352 -2.8708 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2411 -1.5524 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5383 2.5427 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8582 2.1569 -1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2932 3.9068 1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6132 3.5209 -1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8306 4.3959 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1479 -1.2173 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5686 5.8543 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3157 -0.9359 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7061 -0.6009 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 -0.4765 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3591 -0.3979 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7648 -0.1495 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7150 -0.0708 1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4178 0.0534 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8318 0.3929 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1609 -1.8007 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3377 -1.6355 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7661 -1.4711 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4062 -3.1853 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0107 -2.6798 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3969 -4.7554 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3831 -4.1305 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8792 -4.1296 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6144 0.6196 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2589 -4.2369 -0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8696 0.4701 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1002 -3.6600 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8912 2.1817 2.1462 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6884 1.4903 -1.9451 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4664 4.5786 1.8622 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2558 3.8903 -2.2180 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4722 6.3598 -0.7192 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2588 6.3119 0.5814 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7621 6.0304 -1.0843 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9134 -0.6317 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8247 -0.4911 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2737 -0.0630 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2054 0.0830 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3182 0.7016 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 54 1 0 0 0 0
2 30 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 6 2 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 39 1 0 0 0 0
11 14 2 0 0 0 0
11 40 1 0 0 0 0
12 15 2 0 0 0 0
12 41 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 44 1 0 0 0 0
18 20 2 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
21 23 3 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
M ISO 7 43 2 44 2 45 2 46 2 47 2 48 2 49 2
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[5,5-dimethyl-8-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-6H-naphthalen-2-yl]ethynyl]benzoic acid
4.2 InChl
InChI=1S/C28H24O2/c1-19-4-11-22(12-5-19)24-16-17-28(2,3)26-15-10-21(18-25(24)26)7-6-20-8-13-23(14-9-20)27(29)30/h4-5,8-16,18H,17H2,1-3H3,(H,29,30)/i1D3,4D,5D,11D,12D
4.3 InChlKey
NCEQLLNVRRTCKJ-KPYMRHKVSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=CCC(C3=C2C=C(C=C3)C#CC4=CC=C(C=C4)C(=O)O)(C)C
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1C2=CCC(C3=C2C=C(C=C3)C#CC4=CC=C(C=C4)C(=O)O)(C)C)[2H])[2H])C([2H])([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
