3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 1 0 0 0 0 0999 V2000
0.5340 -2.2384 -0.6712 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9840 -3.0206 -0.4933 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1500 -1.6099 0.3985 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6356 -2.0770 0.5032 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2685 -0.1341 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5798 0.2607 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4136 -0.8079 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7265 0.8129 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0076 1.5717 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7839 -0.6040 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 2.1484 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9967 2.5325 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3994 1.7778 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1280 0.4580 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2740 0.6937 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8110 0.4933 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7962 0.0803 -1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1624 0.1511 1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1474 -0.2619 -1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8306 -0.2265 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3811 -1.7882 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8374 -2.4898 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4730 -1.4269 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1176 2.9138 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2512 3.5740 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8088 2.7706 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3475 0.8650 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 -3.1981 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9081 -3.2841 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3050 0.7847 2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2787 0.0473 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6943 0.1783 2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6678 -0.5561 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8826 -0.4931 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 28 1 0 0 0 0
2 4 1 0 0 0 0
2 29 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 23 1 0 0 0 0
11 12 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S)-3-phenyl-1,2-dihydroacenaphthylene-1,2-diol
4.2 InChl
InChI=1S/C18H14O2/c19-17-14-8-4-7-12-9-10-13(11-5-2-1-3-6-11)16(15(12)14)18(17)20/h1-10,17-20H/t17-,18+/m1/s1
4.3 InChlKey
NRNGMUBGJNCBDO-MSOLQXFVSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C3C(C(C4=CC=CC(=C43)C=C2)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C2=C3[C@@H]([C@@H](C4=CC=CC(=C43)C=C2)O)O
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
