3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
4.1370 -0.4140 1.0896 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1868 -0.2907 -1.0750 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9647 1.3488 0.1226 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4192 -1.2412 1.8944 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3470 0.4012 -0.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1221 -0.9392 -0.0951 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1880 -1.2328 -0.1407 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3945 0.3997 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1532 1.0260 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7743 -0.0348 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6012 1.0996 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2113 0.0680 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0899 2.4273 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0748 -2.0251 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5219 2.4939 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2886 3.1484 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9432 0.4472 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9899 -0.5356 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8227 0.7837 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4242 -3.3655 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3797 -0.4238 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2125 0.8953 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9910 0.2915 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4336 -4.3278 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8605 2.9522 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 -1.9137 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6088 -1.9635 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4237 3.0992 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2566 4.2332 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2353 1.2571 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9428 -3.5721 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9943 -0.8910 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6767 1.4544 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1186 -1.5833 2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 -5.2827 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9111 -4.1820 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5972 0.9289 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
3 17 1 0 0 0 0
4 18 1 0 0 0 0
4 34 1 0 0 0 0
5 23 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 10 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 20 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 30 1 0 0 0 0
20 24 2 0 0 0 0
20 31 1 0 0 0 0
21 23 2 0 0 0 0
21 32 1 0 0 0 0
22 23 1 0 0 0 0
22 33 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[1-prop-2-enyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol
4.2 InChl
InChI=1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2
4.3 InChlKey
ZDUDMCQPFKPISO-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCN1C2=C(C=CC=C2C(F)(F)F)C(=N1)C3=C(C=C(C=C3)O)O
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
