3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
4.7896 -3.0740 0.5741 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9739 -0.7544 -1.1278 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8857 -1.5896 -0.5716 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3189 -0.4552 0.5232 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0545 -0.1290 -0.4379 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0955 0.4899 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2526 0.9940 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8961 -0.9773 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 -0.6773 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3299 -0.3290 -1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1675 1.3693 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2449 0.1047 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9406 -1.8616 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4636 2.3799 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1155 -1.2245 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6584 -0.2551 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3913 2.7465 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 -0.9519 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5364 3.2515 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9873 -0.5297 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9877 -0.8781 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0057 -0.0309 -3.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9207 1.1399 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3926 -0.0544 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2514 1.1958 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1953 -1.1927 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0812 2.3724 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0539 0.0574 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5260 -1.1367 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2552 1.2124 -1.1322 H 1 0 0 0 0 0 0 0 0 0 0 0
7.1179 0.5566 1.6604 H 1 0 0 0 0 0 0 0 0 0 0 0
6.3518 2.7959 1.0963 H 1 0 0 0 0 0 0 0 0 0 0 0
6.8632 -1.8628 1.6620 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1653 -0.5516 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4015 0.0208 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0992 -1.2186 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6756 3.4305 -1.0021 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7089 4.3234 0.0852 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2351 -1.0917 2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6647 0.8319 -3.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4596 -0.8986 -3.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9028 0.2114 -3.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6783 2.1179 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7941 -2.1281 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3061 2.2507 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6078 2.5886 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6770 3.2515 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0899 0.1007 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1510 -2.0229 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
2 34 1 0 0 0 0
3 8 2 0 0 0 0
4 5 2 0 0 0 0
4 20 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 12 1 0 0 0 0
7 14 2 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 18 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 17 1 0 0 0 0
11 30 1 0 0 0 0
12 15 2 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 36 1 0 0 0 0
19 38 1 0 0 0 0
20 21 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 24 1 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
25 28 1 0 0 0 0
25 43 1 0 0 0 0
26 29 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 29 2 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
M ISO 6 30 2 31 2 32 2 33 2 37 2 38 2
4. 国际命名与标识
4.1 IUPAC Name
(1E)-3,4,5,6,7,8-hexadeuterio-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-one
4.2 InChl
InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,27H,1-2H3/b26-25?,28-24+/i4D,5D,8D,9D,11D,14D
4.3 InChlKey
KMDLOETUWUPGMB-HKFNDDFESA-N
4.4 Canonical SMILES
CC1=CC=CC=C1N=NC2=CC(=C(C=C2)NN=C3C(=O)C=CC4=CC=CC=C43)C
4.5 lsomeric SMILES
[2H]C1=C(C(=C\2C(=C1[2H])C(=C(C(=O)/C2=N/NC3=C(C=C(C=C3)N=NC4=CC=CC=C4C)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
