3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 62 0 0 0 0 0 0 0999 V2000
3.4471 1.9429 -1.0003 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4872 -0.4076 -1.6442 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2951 3.5073 1.1592 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9194 0.3107 -0.8487 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1644 -2.7381 -0.2887 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6923 -3.8302 0.3005 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7175 4.4419 -0.1781 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6095 -0.6490 0.4511 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4056 0.4553 1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2662 -0.9147 2.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2218 0.7797 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3944 -0.2503 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6494 -1.5761 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5425 -1.9124 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8035 2.0268 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4013 0.2283 -0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5265 -3.3208 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1252 -2.9657 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3297 3.3120 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1299 -0.2282 -1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6320 -0.2279 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3039 -0.0522 -2.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5844 0.1329 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7362 -0.0458 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0643 0.1298 -2.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3842 0.3034 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8741 0.4810 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5853 0.7295 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9505 -0.5290 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3957 1.7532 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7779 1.8736 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9877 0.8176 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7531 -1.6653 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7658 -0.3352 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1475 -1.5779 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3003 0.4376 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5618 1.2246 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6938 -0.7774 2.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2567 -1.2870 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0804 -3.9995 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0832 -4.0379 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1663 -2.6843 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3846 -2.4590 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9258 4.3699 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0530 5.3752 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2750 -0.3790 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7075 -0.0541 -3.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0695 -0.0567 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7200 0.2689 -3.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9255 1.1150 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1631 -0.6605 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7668 2.6354 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2223 2.8653 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4819 1.7856 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2930 -2.6507 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8492 -0.2632 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7469 -2.4826 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 19 2 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
6 17 2 0 0 0 0
7 19 1 0 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
8 27 2 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 25 2 0 0 0 0
22 47 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 33 2 0 0 0 0
30 31 2 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
32 34 1 0 0 0 0
32 54 1 0 0 0 0
33 35 1 0 0 0 0
33 55 1 0 0 0 0
34 35 2 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-8-[4-(quinolin-2-ylmethoxy)phenoxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide
4.2 InChl
InChI=1S/C27H22N4O3S/c1-31-24-17(14-29-31)7-13-21-23(24)27(35-25(21)26(28)32)34-20-11-9-19(10-12-20)33-15-18-8-6-16-4-2-3-5-22(16)30-18/h2-6,8-12,14H,7,13,15H2,1H3,(H2,28,32)
4.3 InChlKey
QGAMAWMLTUNPAB-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(CCC3=C(SC(=C32)OC4=CC=C(C=C4)OCC5=NC6=CC=CC=C6C=C5)C(=O)N)C=N1
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
