3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 0 0 0 0 0 0999 V2000
0.6982 2.9447 1.0759 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.9751 0.7810 -0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6937 -1.0005 -0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9661 -1.4172 0.2637 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3469 0.3686 0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 1.1999 0.3505 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8906 -0.8725 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4932 0.3934 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8277 -0.1550 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6948 0.1691 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4900 -0.9675 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2587 -0.3345 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6773 1.5269 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2711 0.3530 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2615 -0.9922 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2874 1.4140 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0600 0.1922 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7064 -2.0059 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8938 0.4885 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2767 1.0940 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9948 -1.2304 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8929 1.2676 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6109 -1.0569 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2459 0.0526 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0963 -1.8930 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6889 -0.6481 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4171 1.1002 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4831 -1.6718 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1496 1.4432 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6272 0.4075 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6622 -0.9508 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0244 -1.9398 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1194 2.5086 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7092 2.3196 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2652 -2.9892 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3786 1.4514 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8917 1.9522 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4019 -2.2128 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5080 2.2378 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9728 -1.9027 0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7160 -2.7774 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7710 -0.5609 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3791 2.1502 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5220 -2.7239 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8486 -0.5140 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0877 1.9908 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5609 0.9358 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6212 -1.4567 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 2 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 24 2 0 0 0 0
4 12 2 0 0 0 0
4 15 1 0 0 0 0
5 17 1 0 0 0 0
5 29 1 0 0 0 0
5 45 1 0 0 0 0
6 24 1 0 0 0 0
6 29 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 18 2 0 0 0 0
8 13 1 0 0 0 0
8 19 2 0 0 0 0
9 12 1 0 0 0 0
9 20 2 0 0 0 0
9 21 1 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
11 32 1 0 0 0 0
13 16 2 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 27 2 0 0 0 0
15 28 2 0 0 0 0
16 34 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 25 1 0 0 0 0
18 35 1 0 0 0 0
19 26 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
25 26 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 30 1 0 0 0 0
27 43 1 0 0 0 0
28 31 1 0 0 0 0
28 44 1 0 0 0 0
30 31 2 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
4.2 InChl
InChI=1S/C25H17N3O2S/c29-23(19-10-9-16-5-1-2-6-18(16)15-19)28-25(31)26-20-13-11-17(12-14-20)24-27-21-7-3-4-8-22(21)30-24/h1-15H,(H2,26,28,29,31)
4.3 InChlKey
DRGVVUJKZXEUFA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C=C(C=CC2=C1)C(=O)NC(=S)NC3=CC=C(C=C3)C4=NC5=CC=CC=C5O4
4.5 lsomeric SMILES
-
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
