3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-1.6824 -4.0539 -0.6643 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7296 5.9315 0.0752 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.4396 -2.4565 0.8678 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7466 -1.9245 -2.1861 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7201 -1.0183 -0.2925 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1645 0.0512 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 -1.0375 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2097 -0.1285 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5061 1.4662 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4102 -0.9335 -1.2049 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6459 2.2074 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7400 1.2199 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3012 -1.1270 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3704 -2.3052 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7987 -1.3810 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7191 2.1085 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9938 -2.4748 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6008 3.5807 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0061 1.5015 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5420 -1.1790 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0228 -1.0677 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7709 3.4953 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6233 4.2232 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1001 0.5242 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9046 -1.2124 1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3814 -1.1381 1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8888 0.2413 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3217 -0.0945 1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9257 -0.6840 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3586 -1.0200 1.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1606 -1.3147 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6315 -0.0161 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1153 -2.1238 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -0.3866 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9638 -3.1876 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8397 -1.5622 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6558 1.6270 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4879 4.1409 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9029 -0.1106 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3087 2.5266 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2904 -0.4108 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3568 -2.1593 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2859 -1.8439 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2208 -0.0982 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7214 4.0060 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7049 -1.8659 -2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6662 -0.4215 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7022 -2.1712 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9929 -1.2427 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6594 -1.9379 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6251 -0.1781 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7156 0.7258 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7039 0.1269 2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5423 -0.9042 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5296 -1.5039 2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 23 1 0 0 0 0
3 31 1 0 0 0 0
4 10 1 0 0 0 0
4 46 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
12 19 2 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 22 2 0 0 0 0
16 37 1 0 0 0 0
18 23 2 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(butylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol
4.2 InChl
InChI=1S/C26H24Cl3NO/c1-2-3-10-30-15-25(31)24-14-19(29)13-23-21(11-16-4-6-17(27)7-5-16)22-12-18(28)8-9-20(22)26(23)24/h4-9,11-14,25,30-31H,2-3,10,15H2,1H3/b21-11-
4.3 InChlKey
YLBUTQNEBVPTES-NHDPSOOVSA-N
4.4 Canonical SMILES
CCCCNCC(C1=CC(=CC2=C1C3=C(C2=CC4=CC=C(C=C4)Cl)C=C(C=C3)Cl)Cl)O
4.5 lsomeric SMILES
CCCCNCC(C1=CC(=CC\2=C1C3=C(/C2=C/C4=CC=C(C=C4)Cl)C=C(C=C3)Cl)Cl)O
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
