3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 84 0 0 0 0 0 0 0999 V2000
2.8544 0.4613 0.7601 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4604 -2.6684 3.0622 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0465 3.1356 2.0106 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2820 -1.5619 -0.9226 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1029 4.0749 0.5608 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6338 0.1477 0.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1526 2.0554 1.2876 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1200 -1.8500 -0.5881 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0789 -0.5848 -0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8574 -2.8480 0.9539 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2417 -0.8486 1.2476 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2782 2.0899 -3.9682 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7807 -2.6613 -1.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4879 -4.1347 -1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6573 -1.9544 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1486 -3.3522 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0099 -4.3853 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2223 -3.6166 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7760 -0.7574 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4945 -5.6680 -1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7277 -4.8927 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1306 -5.9183 -1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3082 1.3005 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1662 -2.5876 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2656 2.5796 1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3821 0.5957 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4528 3.8017 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 3.9277 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7505 1.0175 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8072 -2.0313 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4226 -1.2488 3.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1689 -0.3866 2.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9976 3.5709 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3359 -0.9217 4.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8551 0.8460 2.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0827 3.0993 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9535 3.5305 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0015 0.3043 4.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7657 1.1782 3.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2070 2.5874 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1707 3.0183 -2.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2510 2.5468 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4020 2.0211 -2.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5501 1.0376 -3.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3700 1.5802 -2.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1157 2.8446 -3.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0985 1.5260 -5.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8672 -2.5157 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4113 -2.3651 -2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9783 -4.4512 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8997 -4.7336 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2233 -1.2615 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3080 -1.7043 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1543 -6.4787 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7889 -5.1055 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2616 -6.9135 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0489 2.5898 2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3257 2.6812 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4209 3.7649 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4529 4.6972 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6702 -3.7241 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3818 3.0607 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5274 4.8279 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5604 0.4563 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5251 -1.5989 5.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6788 1.5358 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7587 3.9160 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7126 0.5769 4.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2928 2.1273 3.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0401 2.2227 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1930 2.9991 -3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1908 0.4900 -2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1819 0.2944 -3.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6324 3.6573 -3.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8723 2.2144 -2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5122 3.3179 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8377 0.8102 -4.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6297 2.3204 -5.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4704 1.0177 -5.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 23 1 0 0 0 0
2 30 1 0 0 0 0
2 31 1 0 0 0 0
3 36 1 0 0 0 0
4 24 2 0 0 0 0
5 28 1 0 0 0 0
5 33 1 0 0 0 0
6 29 1 0 0 0 0
6 64 1 0 0 0 0
7 29 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
9 19 2 0 0 0 0
9 26 1 0 0 0 0
10 24 1 0 0 0 0
10 30 1 0 0 0 0
10 61 1 0 0 0 0
11 30 2 0 0 0 0
11 32 1 0 0 0 0
12 44 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 14 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 17 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 16 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 24 1 0 0 0 0
20 22 2 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
31 32 1 0 0 0 0
31 34 2 0 0 0 0
32 35 2 0 0 0 0
33 36 2 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
34 65 1 0 0 0 0
35 39 1 0 0 0 0
35 66 1 0 0 0 0
36 40 1 0 0 0 0
37 41 2 0 0 0 0
37 67 1 0 0 0 0
38 39 2 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
40 42 2 0 0 0 0
40 70 1 0 0 0 0
41 42 1 0 0 0 0
41 71 1 0 0 0 0
42 43 1 0 0 0 0
43 45 3 0 0 0 0
44 45 1 0 0 0 0
44 72 1 0 0 0 0
44 73 1 0 0 0 0
46 74 1 0 0 0 0
46 75 1 0 0 0 0
46 76 1 0 0 0 0
47 77 1 0 0 0 0
47 78 1 0 0 0 0
47 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
4.2 InChl
InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
4.3 InChlKey
SOYCFODXNRVBTI-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CC#CC1=CC(=C(C=C1)OCCCC2=C(N=C(S2)N3CCC4=C(C3)C(=CC=C4)C(=O)NC5=NC6=CC=CC=C6S5)C(=O)O)F
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
