3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 43 0 0 0 0 0 0 0999 V2000
0.7154 0.4407 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7153 0.4407 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4505 -0.7714 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4506 -0.7715 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4083 1.6727 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4082 1.6727 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8897 -0.7421 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8897 -0.7421 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5517 0.5090 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5516 0.5089 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6993 -1.9603 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6992 -1.9604 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8059 1.6907 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8057 1.6906 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6953 2.8751 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6952 2.8750 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7147 -1.8966 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7149 -1.8965 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9561 0.5770 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9561 0.5771 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1099 -1.8166 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1102 -1.8164 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7312 -0.5782 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7314 -0.5780 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 -2.9342 -0.0007 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1821 -2.9343 -0.0004 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3257 2.6496 -0.0008 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3256 2.6494 0.0011 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2155 3.8309 -0.0007 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2155 3.8308 0.0001 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2848 -2.8949 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2851 -2.8949 -0.0011 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4631 1.5404 0.0006 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4629 1.5406 0.0016 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7049 -2.7252 0.0013 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7052 -2.7250 -0.0011 H 1 0 0 0 0 0 0 0 0 0 0 0
6.8146 -0.5089 0.0018 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.8148 -0.5086 0.0004 H 1 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
2 4 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 13 2 0 0 0 0
5 15 1 0 0 0 0
6 14 2 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 17 2 0 0 0 0
8 10 1 0 0 0 0
8 18 2 0 0 0 0
9 13 1 0 0 0 0
9 19 2 0 0 0 0
10 14 1 0 0 0 0
10 20 2 0 0 0 0
11 12 2 0 0 0 0
11 25 1 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 16 2 0 0 0 0
15 29 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 23 1 0 0 0 0
19 33 1 0 0 0 0
20 24 1 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
M ISO 8 25 2 26 2 27 2 28 2 29 2 30 2 31 2 32 2
M ISO 6 33 2 34 2 35 2 36 2 37 2 38 2
4. 国际命名与标识
4.1 IUPAC Name
3,4,5,6,8,10,11,13,15,16,17,18,21,22-tetradecadeuteriohexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20(24),21-dodecaene
4.2 InChl
InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-10-18-14-16-6-2-4-8-20(16)22-12-11-21(19)23(17)24(18)22/h1-14H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D
4.3 InChlKey
TUGYIJVAYAHHHM-WZAAGXFHSA-N
4.4 Canonical SMILES
C1=CC=C2C3=C4C(=CC2=C1)C=CC5=CC6=CC=CC=C6C(=C54)C=C3
4.5 lsomeric SMILES
[2H]C1=C(C(=C2C3=C4C(=C(C2=C1[2H])[2H])C(=C(C5=C(C6=C(C(=C(C(=C6C(=C54)C(=C3[2H])[2H])[2H])[2H])[2H])[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
