3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-0.9497 -2.2094 3.0064 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2430 -6.1961 0.1433 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.4968 3.8850 1.1866 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1610 0.8785 -1.2988 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6809 5.0270 0.7404 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2300 3.8637 -0.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4687 0.5618 -0.3704 N 0 0 1 0 0 0 0 0 0 0 0 0
4.1761 0.0982 -0.6828 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1447 1.0192 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0169 -0.6105 -1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3161 0.1787 -1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4978 1.5722 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9405 1.6053 1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8728 0.5960 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1755 -0.2869 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9426 -1.9367 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9674 -1.8701 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 -1.5588 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7978 -0.6942 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2238 0.7816 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4680 0.6017 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7676 0.0190 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0014 2.6675 1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4597 0.7046 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9659 0.1988 -1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1395 0.4162 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3543 -0.0897 -1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5927 -2.6971 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4105 1.6411 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9557 2.0090 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1286 2.8495 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9032 3.0334 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8371 -3.0629 1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4709 -3.4131 -0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0398 -4.1449 1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5941 -4.4950 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1147 3.9183 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1613 -4.8610 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7616 -0.6595 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9581 2.0685 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0230 0.9147 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2227 -1.6397 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5374 -0.6429 -2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1494 -0.4347 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2132 1.0548 -2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3793 1.3145 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1683 2.5623 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3315 0.6267 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0834 1.8343 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9704 -2.9436 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2589 -1.2739 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9683 -1.8273 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9329 -2.8014 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7142 -0.5904 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0074 -0.9127 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8920 2.4902 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2952 2.7004 2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1527 1.0231 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2823 0.1123 -2.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1654 0.5153 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0501 -0.3961 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3677 1.4955 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0147 2.1869 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6422 3.9583 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0525 -3.1431 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6304 -4.4322 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5096 -5.0438 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3530 5.7416 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 38 1 0 0 0 0
3 23 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
5 37 1 0 0 0 0
5 68 1 0 0 0 0
6 37 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 39 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 11 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 23 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 24 2 0 0 0 0
14 25 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 21 2 0 0 0 0
20 30 1 0 0 0 0
21 29 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
25 27 2 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
28 33 2 0 0 0 0
28 34 1 0 0 0 0
29 31 2 0 0 0 0
29 62 1 0 0 0 0
30 32 2 0 0 0 0
30 63 1 0 0 0 0
31 32 1 0 0 0 0
31 37 1 0 0 0 0
32 64 1 0 0 0 0
33 35 1 0 0 0 0
34 36 2 0 0 0 0
34 65 1 0 0 0 0
35 38 2 0 0 0 0
35 66 1 0 0 0 0
36 38 1 0 0 0 0
36 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
4.2 InChl
InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1
4.3 InChlKey
KISZAGQTIXIVAR-VWLOTQADSA-N
4.4 Canonical SMILES
C1CC2=C(C=CC(=C2)C(=O)O)C(=C(C1)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)OC5CCN(C5)CCCF
4.5 lsomeric SMILES
C1CC2=C(C=CC(=C2)C(=O)O)C(=C(C1)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)O[C@H]5CCN(C5)CCCF
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
