3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
-0.1826 -2.7563 -1.1743 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8878 -0.2152 1.6379 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4721 0.8466 0.1995 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5719 0.3202 1.5682 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5804 0.3409 -0.7883 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7551 -0.1064 -0.6607 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7087 0.1864 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8977 -1.5571 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4862 0.1221 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2957 0.5257 -1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8519 0.3914 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4411 0.7352 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6593 0.8000 -1.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5458 -2.0152 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8267 1.0438 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8159 1.0063 -0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4605 -3.4355 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7465 -3.9672 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5604 0.9338 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4292 1.9759 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8961 0.5892 1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8020 2.1867 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9118 0.5728 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5646 1.4759 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1675 -0.0217 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0137 1.1334 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7108 0.5826 -2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1091 1.0648 -2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0587 -1.4083 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3141 1.2756 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8991 -4.0366 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5286 -5.0087 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8349 2.5328 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6242 1.1402 0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5651 -0.2154 2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4263 0.5167 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2767 2.9036 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4611 -0.0069 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6361 1.6240 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 35 1 0 0 0 0
3 6 1 0 0 0 0
3 15 1 0 0 0 0
3 26 1 0 0 0 0
4 11 1 0 0 0 0
4 21 2 0 0 0 0
5 15 1 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 14 2 0 0 0 0
9 11 1 0 0 0 0
10 13 2 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
15 20 2 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(pyridin-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol
4.2 InChl
InChI=1S/C19H15N3OS/c23-19-14(9-8-13-5-3-11-21-17(13)19)18(15-6-4-12-24-15)22-16-7-1-2-10-20-16/h1-12,18,23H,(H,20,22)
4.3 InChlKey
ICJKSTJCIAGPIS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)NC(C2=C(C3=C(C=CC=N3)C=C2)O)C4=CC=CS4
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
