3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
2.5155 -2.6284 -0.3948 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8186 -1.3322 1.1773 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5646 -0.1150 -0.5915 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8077 -0.4381 -0.4141 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 1.9684 -0.1008 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8831 2.2777 -0.3177 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0600 0.6690 -0.7897 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1738 2.0382 1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7578 1.0408 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1685 3.1360 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1871 -0.2472 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2378 3.0003 1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5270 0.3547 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1568 1.1779 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0362 -1.3657 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4960 0.8804 -1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9021 -0.4600 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9831 0.0558 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4229 -1.2163 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8436 0.5912 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2496 -0.7494 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2204 -0.2237 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8674 -3.4654 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6253 -0.5252 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7284 -4.4240 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1991 2.7986 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0063 2.8486 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0691 0.8037 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3245 1.0790 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8230 2.4190 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0366 3.7735 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4730 -1.3878 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2632 3.5021 2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6125 2.1652 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2151 1.5182 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1695 -0.8748 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0622 0.1757 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0775 -2.0834 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5845 1.0109 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4991 -1.3860 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7722 -4.0271 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0628 -2.8725 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9698 -5.0910 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8125 -3.8743 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5116 -5.0292 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7689 -1.5299 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
2 46 1 0 0 0 0
3 24 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 12 2 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
4.2 InChl
InChI=1S/C21H21NO3/c1-2-25-18-8-4-7-17-15-5-3-6-16(15)19(22-20(17)18)13-9-11-14(12-10-13)21(23)24/h3-5,7-12,15-16,19,22H,2,6H2,1H3,(H,23,24)/t15-,16+,19+/m1/s1
4.3 InChlKey
QWJMABCFVYELBB-GJYPPUQNSA-N
4.4 Canonical SMILES
CCOC1=CC=CC2=C1NC(C3C2C=CC3)C4=CC=C(C=C4)C(=O)O
4.5 lsomeric SMILES
CCOC1=CC=CC2=C1N[C@H]([C@@H]3[C@H]2C=CC3)C4=CC=C(C=C4)C(=O)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
