3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 40 0 0 0 0 0 0 0999 V2000
1.4395 -0.1802 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4394 0.1802 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8652 1.1085 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8652 -1.1084 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8747 -0.3149 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8747 0.3149 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5351 -1.2679 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5351 1.2680 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6792 0.8539 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6792 -0.8539 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6903 2.2376 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6903 -2.2375 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0757 2.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0755 -2.1130 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 -1.5565 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5590 1.5565 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0813 0.7587 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0815 -0.7588 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9542 -1.6378 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9543 1.6377 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7157 -0.4795 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.4795 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9217 -2.2861 -0.0012 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9217 2.2862 -0.0016 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2615 3.2382 -0.0013 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2614 -3.2381 -0.0013 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6784 3.0192 0.0001 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6783 -3.0193 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0156 -2.4978 0.0010 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0156 2.4978 -0.0003 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6968 1.6567 0.0010 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.6969 -1.6568 0.0017 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4401 -2.6092 0.0014 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4402 2.6091 0.0016 H 1 0 0 0 0 0 0 0 0 0 0 0
6.7998 -0.5374 0.0011 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.7999 0.5374 0.0026 H 1 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 8 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 7 2 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 15 2 0 0 0 0
6 10 1 0 0 0 0
6 16 2 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 17 2 0 0 0 0
10 14 1 0 0 0 0
10 18 2 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
16 20 1 0 0 0 0
16 30 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 22 1 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
M ISO 8 23 2 24 2 25 2 26 2 27 2 28 2 29 2 30 2
M ISO 6 31 2 32 2 33 2 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecadeuterionaphtho[1,2-b]phenanthrene
4.2 InChl
InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D
4.3 InChlKey
LHRCREOYAASXPZ-WZAAGXFHSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32
4.5 lsomeric SMILES
[2H]C1=C(C(=C2C(=C1[2H])C(=C(C3=C(C4=C(C(=C(C5=C(C(=C(C(=C54)[2H])[2H])[2H])[2H])[2H])[2H])C(=C32)[2H])[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
