3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 77 0 1 0 0 0 0 0999 V2000
-9.6685 0.0317 1.4468 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1137 -3.7668 -0.5046 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8370 5.2572 -0.9922 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5977 -1.4748 -1.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4626 0.2876 0.4300 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2194 -0.2000 -0.4044 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5940 1.1382 -1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6920 -0.2541 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8180 -1.3952 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6819 -0.1799 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3459 1.9471 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2455 1.1485 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2472 -2.7086 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 -1.3969 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7326 -2.7034 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1754 -0.1268 1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2277 3.3210 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 1.7420 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4668 -1.4177 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 3.9111 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1168 3.1268 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9077 -1.3098 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8227 1.1047 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0486 -1.3925 -1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2706 -1.4621 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8211 -0.6880 1.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6608 0.9088 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2989 -1.2606 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2139 1.1537 1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6215 -0.0281 2.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4885 1.6211 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8629 0.6725 2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4374 -1.4119 -2.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6593 -1.4814 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6581 -0.3482 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2428 -1.4562 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9521 -0.0289 1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3556 -0.8802 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7353 0.9989 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4686 1.6657 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5408 -1.3155 -2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9108 -1.4102 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2572 0.6806 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3088 -1.0533 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6094 -2.9645 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5511 -3.5117 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0871 3.9220 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8623 1.1796 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0859 3.5879 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4274 -2.2810 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2663 2.0379 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4343 -1.3577 -2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 -1.4883 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3956 -1.5221 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9394 -1.1078 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2824 0.1590 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3669 1.6510 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9897 0.7010 3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9165 -0.7829 3.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3973 2.0365 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9168 2.4660 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3635 1.2242 2.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5743 -0.0763 1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8609 -2.1902 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7088 2.1206 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8863 -1.3917 -3.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2475 -1.5437 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4125 0.3792 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2049 -1.1591 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0878 5.4954 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5183 -1.6709 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8157 -0.0436 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 15 2 0 0 0 0
3 20 1 0 0 0 0
3 70 1 0 0 0 0
4 36 1 0 0 0 0
4 38 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 12 1 0 0 0 0
8 14 2 0 0 0 0
9 13 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 16 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 20 2 0 0 0 0
17 47 1 0 0 0 0
18 21 2 0 0 0 0
18 48 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 21 1 0 0 0 0
21 49 1 0 0 0 0
22 28 1 0 0 0 0
22 50 1 0 0 0 0
23 29 2 0 0 0 0
23 51 1 0 0 0 0
24 33 1 0 0 0 0
24 52 1 0 0 0 0
25 34 2 0 0 0 0
25 53 1 0 0 0 0
26 30 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 31 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 37 2 0 0 0 0
28 64 1 0 0 0 0
29 37 1 0 0 0 0
29 65 1 0 0 0 0
30 32 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 36 2 0 0 0 0
33 66 1 0 0 0 0
34 36 1 0 0 0 0
34 67 1 0 0 0 0
35 38 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9a-[(4-chlorophenyl)methyl]-7-hydroxy-4-[4-(2-piperidin-1-ylethoxy)phenyl]-2,9-dihydro-1H-fluoren-3-one
4.2 InChl
InChI=1S/C33H34ClNO3/c34-26-8-4-23(5-9-26)21-33-15-14-30(37)31(32(33)29-13-10-27(36)20-25(29)22-33)24-6-11-28(12-7-24)38-19-18-35-16-2-1-3-17-35/h4-13,20,36H,1-3,14-19,21-22H2
4.3 InChlKey
YHOXIEXEPIIKMD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)CCOC2=CC=C(C=C2)C3=C4C5=C(CC4(CCC3=O)CC6=CC=C(C=C6)Cl)C=C(C=C5)O
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
