3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 0 0 0 0 0 0999 V2000
0.0074 4.6026 -0.5094 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.2882 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2638 -0.3246 1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2638 -0.3281 1.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0014 0.9356 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0018 -1.4279 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 0.5344 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0017 -0.9109 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5501 -0.2036 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5492 -0.1802 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0035 2.2782 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0036 -2.7956 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8182 -0.2605 1.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8157 -0.1973 1.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0015 1.4774 -2.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 -1.7626 -2.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0049 3.2273 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0742 -0.1104 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0726 -0.0700 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0053 -3.6526 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0038 2.8307 -2.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0052 -3.1410 -2.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3408 -0.1286 1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3405 -0.1251 1.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5890 0.0536 0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5924 -0.0324 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2938 -1.2543 2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2371 0.4942 2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2288 0.4807 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3029 -1.2650 2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5686 0.7418 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6123 -1.0083 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6291 -0.9906 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5510 0.7599 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0044 2.5780 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0037 -3.1970 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7880 0.5391 2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 -1.2129 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8548 -1.1320 2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 0.6253 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0008 1.1869 -3.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0034 -1.3829 -3.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1153 -0.9219 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0249 0.8317 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0436 0.8744 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0934 -0.8804 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0067 -4.7283 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 3.5779 -2.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0065 -3.8272 -3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4090 -1.0781 2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2967 0.6713 2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3377 0.6972 2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3659 -1.0608 2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0084 5.2943 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0083 4.8959 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5667 1.0109 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6803 -0.7477 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4826 0.0361 1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6417 -0.8613 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6139 0.9068 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4869 -0.0723 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 54 1 0 0 0 0
1 55 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 9 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 10 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
8 16 2 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 17 2 0 0 0 0
11 35 1 0 0 0 0
12 20 1 0 0 0 0
12 36 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 21 2 0 0 0 0
15 41 1 0 0 0 0
16 22 1 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
18 23 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 24 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9,9-dihexylfluoren-2-amine
4.2 InChl
InChI=1S/C25H35N/c1-3-5-7-11-17-25(18-12-8-6-4-2)23-14-10-9-13-21(23)22-16-15-20(26)19-24(22)25/h9-10,13-16,19H,3-8,11-12,17-18,26H2,1-2H3
4.3 InChlKey
CZCWHVDVMJTTNX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCC1(C2=CC=CC=C2C3=C1C=C(C=C3)N)CCCCCC
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
