3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 39 0 0 0 0 0 0 0999 V2000
-0.3992 0.3615 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9385 0.7276 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8517 -0.9460 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4542 1.2567 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 -0.3026 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3079 -0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6846 0.4773 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2514 2.0940 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4630 -1.6646 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0762 -1.9764 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2533 0.0542 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1756 2.6120 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1753 3.0278 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6149 2.4278 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5988 1.4232 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2600 -1.9013 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0133 0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4508 -2.6580 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2058 -0.9753 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8066 -2.3154 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6045 -1.5180 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9759 -0.1589 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2546 -3.0117 0.0001 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9695 3.3519 0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3905 4.0951 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9253 3.4701 -0.0008 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6458 1.7212 -0.0007 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9863 -2.9505 -0.0005 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3111 1.8975 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1758 -3.7106 0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2686 -0.7433 -0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5588 -3.0999 0.0001 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3791 -2.2809 -0.0007 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.0308 0.1040 -0.0004 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 12 1 0 0 0 0
5 9 1 0 0 0 0
5 11 2 0 0 0 0
6 7 1 0 0 0 0
6 16 2 0 0 0 0
7 17 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 18 2 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
12 13 2 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 21 1 0 0 0 0
16 28 1 0 0 0 0
17 22 1 0 0 0 0
17 29 1 0 0 0 0
18 20 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
21 22 2 0 0 0 0
21 33 1 0 0 0 0
22 34 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 4 31 2 32 2 33 2 34 2
4. 国际命名与标识
4.1 IUPAC Name
3,4,5,6,9,10,12,13,15,16,17,22-dodecadeuteriohexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene
4.2 InChl
InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
4.3 InChlKey
SXQBHARYMNFBPS-AQZSQYOVSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=C4C2=CC5=CC=CC6=C5C4=C(C=C6)C=C3
4.5 lsomeric SMILES
[2H]C1=C(C(=C2C(=C1[2H])C3=C4C2=C(C5=C(C(=C(C6=C5C4=C(C(=C6[2H])[2H])C(=C3[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
