3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 36 0 0 0 0 0 0 0999 V2000
-0.1544 -0.5804 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4043 0.7822 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3580 -1.2789 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1155 -1.1596 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8468 0.9813 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4439 -0.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2247 -0.2501 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6569 1.6657 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9751 1.1622 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3446 -2.6598 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1073 -2.5785 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6200 2.1270 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8175 -0.4616 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1023 -3.3076 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5678 -0.6817 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0567 2.0561 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0094 1.9742 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6007 0.6962 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6264 0.2285 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3715 1.5937 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4729 2.7374 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2623 -3.2380 -0.0007 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0396 -3.1377 0.0001 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1756 3.1161 0.0003 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2834 -1.4408 -0.0005 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0666 -4.3943 -0.0003 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8141 -1.7409 0.0003 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8857 3.1312 -0.0006 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6459 2.8554 -0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.6844 0.6108 -0.0006 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6509 -0.1328 -0.0004 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1956 2.3011 -0.0010 H 1 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
2 5 1 0 0 0 0
2 8 2 0 0 0 0
3 6 1 0 0 0 0
3 10 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 12 2 0 0 0 0
6 13 2 0 0 0 0
7 9 1 0 0 0 0
7 15 2 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
9 16 2 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
16 20 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
M ISO 8 21 2 22 2 23 2 24 2 25 2 26 2 27 2 28 2
M ISO 4 29 2 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
1,2,3,6,7,11,12,13,17,18,19,20-dodecadeuteriopentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
4.2 InChl
InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
4.3 InChlKey
FTOVXSOBNPWTSH-AQZSQYOVSA-N
4.4 Canonical SMILES
C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1
4.5 lsomeric SMILES
[2H]C1=C(C(=C2C3=C4C(=C(C(=C3[2H])[2H])[2H])C5=C(C(=C(C(=C5C4=C(C2=C1[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
