3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-0.3536 -0.4771 -0.9485 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3316 -1.7831 2.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3772 -2.5431 1.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3964 -0.9852 -2.3464 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5564 -1.2802 -0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 0.3832 -1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4045 1.5465 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1952 -0.6715 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9930 1.1984 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4782 -0.1625 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 -1.7885 0.0008 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1306 -0.0737 -2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8965 -0.7308 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8548 0.6204 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8612 2.8037 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5589 -1.9589 -1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0326 2.1091 1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1226 -0.9473 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9814 -3.1087 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2896 -2.0801 1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9170 -0.9223 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8105 1.6550 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9011 3.7210 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2078 -2.7495 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4804 3.3769 1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4862 -2.2489 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8227 2.9546 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5597 4.1423 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1478 0.6683 -2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2445 -0.9201 -2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6220 0.7412 -2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9196 -1.1253 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7216 -0.5575 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1103 0.4757 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 1.0289 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4170 3.0752 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3496 -2.3479 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0378 -1.1753 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4784 1.8589 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3463 -0.5742 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7954 -2.9785 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2483 -3.8305 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9711 -3.5699 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8300 1.2503 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5451 1.8187 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4807 4.7140 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5031 -3.7639 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5002 4.1079 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9929 -2.8828 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0782 2.9196 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6221 -1.9833 3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5932 5.0476 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3077 4.2334 -1.2758 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 20 1 0 0 0 0
2 51 1 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 15 2 0 0 0 0
8 10 1 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 17 2 0 0 0 0
10 18 2 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 22 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 23 1 0 0 0 0
15 36 1 0 0 0 0
16 24 1 0 0 0 0
16 37 1 0 0 0 0
17 25 1 0 0 0 0
17 39 1 0 0 0 0
18 26 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
22 27 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
27 28 2 0 0 0 0
27 50 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid
4.2 InChl
InChI=1S/C23H25NO4/c1-3-4-9-14-23(2,21(25)26)24-22(27)28-15-20-18-12-7-5-10-16(18)17-11-6-8-13-19(17)20/h3,5-8,10-13,20H,1,4,9,14-15H2,2H3,(H,24,27)(H,25,26)/t23-/m0/s1
4.3 InChlKey
MRJFPZWLOJOINV-QHCPKHFHSA-N
4.4 Canonical SMILES
CC(CCCC=C)(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
4.5 lsomeric SMILES
C[C@](CCCC=C)(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
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
