3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
-3.3508 -4.3394 0.5934 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4062 4.9800 -0.3890 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3079 -0.0111 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2663 -0.2307 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3471 0.0032 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6079 -0.3240 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6574 -0.1770 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6543 -1.1452 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4082 1.2963 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9467 -0.3375 -2.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1203 0.1665 2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6339 -0.5251 -1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7449 -0.1937 1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6008 -1.3890 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6395 1.4702 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6057 -1.9600 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1549 2.3428 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9804 -0.5398 -3.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2157 0.1494 3.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 -2.4477 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3077 2.6907 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3118 -0.6334 -3.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5163 -0.0285 2.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5038 -3.0185 1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5133 3.5632 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 -3.2623 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7446 3.7371 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5024 -2.6860 -1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6252 2.8495 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0645 -0.2364 -2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1236 0.3307 2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6692 -0.5982 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7571 -0.3310 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6898 -0.7412 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0872 0.6875 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1229 -1.9037 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1250 2.2750 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 -0.6181 -4.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 0.2814 4.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1017 -0.7894 -3.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3554 -0.0371 3.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4475 -3.6556 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0601 4.3733 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3712 -3.6834 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5199 -2.5894 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4013 -1.9639 -2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5745 3.6479 1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4116 3.0794 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9267 1.9353 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3015 -4.9177 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0497 -4.5384 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9824 5.7265 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2993 5.1357 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 50 1 0 0 0 0
1 51 1 0 0 0 0
2 27 1 0 0 0 0
2 52 1 0 0 0 0
2 53 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 10 2 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 13 2 0 0 0 0
8 14 2 0 0 0 0
8 16 1 0 0 0 0
9 15 2 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 30 1 0 0 0 0
11 19 1 0 0 0 0
11 31 1 0 0 0 0
12 22 1 0 0 0 0
12 32 1 0 0 0 0
13 23 1 0 0 0 0
13 33 1 0 0 0 0
14 20 1 0 0 0 0
14 34 1 0 0 0 0
15 21 1 0 0 0 0
15 35 1 0 0 0 0
16 24 2 0 0 0 0
16 36 1 0 0 0 0
17 25 2 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 26 2 0 0 0 0
20 28 1 0 0 0 0
21 27 2 0 0 0 0
21 29 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[9-(4-amino-3-methylphenyl)fluoren-9-yl]-2-methylaniline
4.2 InChl
InChI=1S/C27H24N2/c1-17-15-19(11-13-25(17)28)27(20-12-14-26(29)18(2)16-20)23-9-5-3-7-21(23)22-8-4-6-10-24(22)27/h3-16H,28-29H2,1-2H3
4.3 InChlKey
YRKVLGUIGNRYJX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)C2(C3=CC=CC=C3C4=CC=CC=C42)C5=CC(=C(C=C5)N)C)N
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
