3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
0.7066 0.3574 0.9795 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 0.9428 2.3992 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7228 2.6374 -1.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8121 3.2230 -1.2664 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3498 -2.6334 -0.1061 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2355 1.0971 0.0961 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8719 -0.4559 1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7481 -1.6023 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5911 0.5945 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3378 -1.2497 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8548 0.0982 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5207 0.0253 2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1768 -2.8495 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9868 1.8677 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3505 -2.1458 -1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5118 0.8817 -1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1896 -3.7519 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6486 2.6570 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7700 -3.4032 -1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9077 2.1691 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5573 0.8134 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5906 1.5962 0.0570 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5935 0.4675 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7856 2.5793 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4941 0.2936 1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6193 -0.4007 -1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4201 -0.7486 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5453 -1.4431 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4457 -1.6170 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5240 -0.7629 2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6449 0.9050 2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0345 -0.7671 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7314 -3.1242 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7929 2.2468 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7967 -1.8920 -2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7210 0.5183 -2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7469 -4.7368 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9689 3.6604 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7684 -4.1226 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4248 2.8017 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7334 2.1853 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7559 0.9266 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4858 0.9617 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9242 -0.2794 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1190 -0.8791 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5550 -2.1127 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8765 3.2579 -2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2260 -3.1334 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 21 2 0 0 0 0
3 24 1 0 0 0 0
3 47 1 0 0 0 0
4 24 2 0 0 0 0
5 29 1 0 0 0 0
5 48 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-hydroxyphenyl)acetic acid
4.2 InChl
InChI=1S/C23H19NO5/c25-15-11-9-14(10-12-15)21(22(26)27)24-23(28)29-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21,25H,13H2,(H,24,28)(H,26,27)
4.3 InChlKey
QBYSEGZHOGZXFO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(C4=CC=C(C=C4)O)C(=O)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
