3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-1.1213 -2.4766 0.3928 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2789 -2.3291 -1.1016 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5043 -2.3524 -1.3753 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7586 -3.1252 1.3472 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 0.2439 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0060 -0.1147 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6715 1.3500 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 0.5806 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1206 -1.0026 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5599 -1.3753 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7564 1.1771 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5919 0.0082 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2030 -1.1565 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1494 -1.9159 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7561 0.4166 1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4417 0.4577 -1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3921 2.5964 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4562 1.8278 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0192 -0.0686 -1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1544 -1.2320 1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4936 1.6620 2.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8795 1.6976 -2.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 2.7499 1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8848 2.3813 -1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4075 2.0136 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3784 0.5252 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1077 -0.3977 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6534 -0.0259 -2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0170 3.4605 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2403 2.3802 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8640 -0.1806 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6037 -1.6568 2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3443 1.7807 2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4346 2.1301 -3.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1058 3.7187 2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2248 3.3468 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8507 -3.0090 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0726 -3.4901 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
3 13 1 0 0 0 0
3 37 1 0 0 0 0
4 14 1 0 0 0 0
4 38 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 15 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 16 2 0 0 0 0
7 11 1 0 0 0 0
7 17 2 0 0 0 0
8 12 1 0 0 0 0
8 18 2 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
11 19 2 0 0 0 0
11 25 1 0 0 0 0
12 20 2 0 0 0 0
12 26 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
15 27 1 0 0 0 0
16 22 1 0 0 0 0
16 28 1 0 0 0 0
17 23 1 0 0 0 0
17 29 1 0 0 0 0
18 24 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2-hydroxynaphthalen-1-yl)disulfanyl]naphthalen-2-ol
4.2 InChl
InChI=1S/C20H14O2S2/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-24-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
4.3 InChlKey
RFAXLXKIAKIUDT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC(=C2SSC3=C(C=CC4=CC=CC=C43)O)O
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
