3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 37 0 0 0 0 0 0 0999 V2000
4.8003 -1.3476 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0755 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4548 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9346 0.8758 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2781 -1.4896 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3185 0.4839 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4533 -0.7752 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8411 1.5869 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6447 -0.8951 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6271 -1.8547 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5002 2.2212 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7225 -2.4711 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8528 2.5705 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0708 -2.1195 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8076 -0.4097 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2026 1.9252 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4061 1.3943 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1788 0.9324 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9872 -1.3124 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7364 0.9665 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0272 -0.3882 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8910 -2.9129 0.0009 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2124 3.0425 0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4613 -3.5277 -0.0001 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1191 3.6256 0.0009 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8090 -2.9183 -0.0008 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5146 2.9676 0.0010 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2402 2.4685 -0.0021 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2264 1.2219 0.0005 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2369 -2.3720 0.0020 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.5404 1.6967 -0.0020 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.0586 -0.7270 0.0007 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6646 -0.9017 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 33 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
3 7 1 0 0 0 0
3 8 2 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
5 10 2 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 17 2 0 0 0 0
7 14 1 0 0 0 0
7 15 2 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 19 2 0 0 0 0
10 22 1 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 20 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 21 1 0 0 0 0
19 30 1 0 0 0 0
20 21 2 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
M ISO 8 22 2 23 2 24 2 25 2 26 2 27 2 28 2 29 2
M ISO 3 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
1,2,4,5,6,7,8,9,10,11,12-undecadeuteriobenzo[a]pyren-3-ol
4.2 InChl
InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D
4.3 InChlKey
SPUUWWRWIAEPDB-LFFOKYCESA-N
4.4 Canonical SMILES
C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C2C3=C4C(=C(C2=C1[2H])[2H])C(=C(C5=C(C(=C(C(=C54)C(=C3[2H])[2H])[2H])[2H])O)[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
