3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-0.4182 -1.1604 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4088 -1.1607 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8750 -1.1465 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8759 -1.1469 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6586 0.0730 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6596 0.0726 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9951 -0.2816 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9960 -0.2820 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1354 -1.7715 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1361 -1.7720 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7130 -2.1909 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7138 -2.1913 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2747 1.4040 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2760 1.4036 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9709 0.6768 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9719 0.6762 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2526 2.3800 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2539 2.3795 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5893 2.0193 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5906 2.0188 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1708 -2.0579 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1416 -0.3130 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1644 -2.0588 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1358 -0.3124 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8024 -2.0982 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4736 -2.1549 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8031 -2.0989 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4742 -2.1553 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4130 -3.2263 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4134 -3.2265 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2467 1.6977 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2481 1.6973 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0028 0.3987 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0038 0.3979 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9767 3.4311 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 3.4306 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3329 2.7949 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3342 2.7943 0.3943 H 0 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 21 1 0 0 0 0
1 22 1 0 0 0 0
2 4 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 5 1 0 0 0 0
3 11 2 0 0 0 0
4 6 1 0 0 0 0
4 12 2 0 0 0 0
5 7 1 0 0 0 0
5 13 2 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 10 1 0 0 0 0
8 16 2 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(3H-inden-1-yl)ethyl]-1H-indene
4.2 InChl
InChI=1S/C20H18/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18/h1-8,11-12H,9-10,13-14H2
4.3 InChlKey
CQAQBIQKEFJNRZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C=C(C2=CC=CC=C21)CCC3=CCC4=CC=CC=C43
4.5 lsomeric SMILES
-
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
