3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 35 0 0 0 0 0 0 0999 V2000
2.5655 -2.9324 -1.0979 O 0 5 0 0 0 0 0 0 0 0 0 0
2.5652 -2.9329 1.0973 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2551 -2.4194 -0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.7215 -0.1810 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0992 1.1016 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3408 1.2221 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1614 -0.3015 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1336 0.0496 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 0.8710 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1276 -1.3064 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5165 -1.1970 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9483 2.2270 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3372 2.1176 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0473 2.4541 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8678 -1.5337 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5377 0.1239 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3584 0.7967 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4440 2.5185 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1902 1.3516 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2645 -1.5981 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0108 -0.4312 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2912 -2.3106 -0.0005 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5490 3.2379 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9280 3.0320 -0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5210 3.4050 -0.0007 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3431 -2.4854 0.0004 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1650 -0.7645 0.0010 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9605 1.7036 -0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9417 3.4839 -0.0004 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2749 1.3949 0.0008 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7622 -2.5635 0.0007 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.0955 -0.4740 0.0003 H 1 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
2 3 2 0 0 0 0
3 11 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 14 2 0 0 0 0
7 9 1 0 0 0 0
7 15 2 0 0 0 0
8 11 1 0 0 0 0
8 16 2 0 0 0 0
9 13 1 0 0 0 0
9 17 2 0 0 0 0
10 11 2 0 0 0 0
10 22 1 0 0 0 0
12 13 2 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
15 20 1 0 0 0 0
15 26 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
17 21 1 0 0 0 0
17 28 1 0 0 0 0
18 19 2 0 0 0 0
18 29 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 CHG 2 1 -1 3 1
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
1,2,3,4,5,6,7,8,9,10,11-undecadeuterio-12-nitrochrysene
4.2 InChl
InChI=1S/C18H11NO2/c20-19(21)18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D
4.3 InChlKey
UAWLTQJFZUYROA-LFFOKYCESA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)[N+](=O)[O-]
4.5 lsomeric SMILES
[2H]C1=C(C(=C2C(=C1[2H])C(=C(C3=C2C(=C(C4=C(C(=C(C(=C34)[2H])[2H])[2H])[2H])[N+](=O)[O-])[2H])[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
