3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
4.6402 2.5451 -0.0852 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6714 2.4841 -0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0521 3.9688 -0.1254 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0824 3.9088 -0.0938 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0047 -0.6705 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0033 -1.6389 1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0184 -1.7099 -1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0164 -2.9855 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0206 -3.0288 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2324 0.1811 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2338 0.1652 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0060 -1.3235 2.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0247 -1.4760 -2.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0215 -4.0210 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0281 -4.1176 -1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4036 -0.3002 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1548 0.0839 0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2024 1.4537 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4639 1.0226 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 -2.3668 3.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0322 -2.5728 -3.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0133 -3.7034 3.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0332 -3.8817 -2.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5498 0.4947 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3111 0.8635 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3485 2.2486 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6202 1.8022 -1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5223 1.7690 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5437 1.7228 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8982 1.8725 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8301 1.9547 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9208 2.7649 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0683 2.4904 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0088 -0.2952 2.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0582 -0.4808 -2.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0318 -5.0601 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 -5.1363 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4898 -1.2936 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1055 -0.5864 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3254 1.8584 1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7512 1.1508 -1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0018 -2.1422 4.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0451 -2.4127 -4.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0186 -4.5005 3.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0408 -4.7216 -3.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4366 0.0916 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9980 0.7829 1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3239 3.2375 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7914 2.4776 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2038 1.6653 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8474 0.9369 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8191 2.2716 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8660 0.8599 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5930 3.0386 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8987 2.2786 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0565 2.2423 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9828 2.0927 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3635 3.7298 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1140 4.1318 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 30 1 0 0 0 0
2 29 1 0 0 0 0
2 31 1 0 0 0 0
3 32 1 0 0 0 0
3 58 1 0 0 0 0
4 33 1 0 0 0 0
4 59 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 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 9 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 15 2 0 0 0 0
10 16 2 0 0 0 0
10 18 1 0 0 0 0
11 17 2 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
12 34 1 0 0 0 0
13 21 1 0 0 0 0
13 35 1 0 0 0 0
14 22 1 0 0 0 0
14 36 1 0 0 0 0
15 23 1 0 0 0 0
15 37 1 0 0 0 0
16 24 1 0 0 0 0
16 38 1 0 0 0 0
17 25 1 0 0 0 0
17 39 1 0 0 0 0
18 26 2 0 0 0 0
18 40 1 0 0 0 0
19 27 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 28 2 0 0 0 0
24 46 1 0 0 0 0
25 29 2 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
30 32 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 33 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol
4.2 InChl
InChI=1S/C29H26O4/c30-17-19-32-23-13-9-21(10-14-23)29(22-11-15-24(16-12-22)33-20-18-31)27-7-3-1-5-25(27)26-6-2-4-8-28(26)29/h1-16,30-31H,17-20H2
4.3 InChlKey
NQXNYVAALXGLQT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3C2(C4=CC=C(C=C4)OCCO)C5=CC=C(C=C5)OCCO
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
