3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
4.4069 1.7416 -0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8663 1.2230 1.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1846 0.1022 -0.6761 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0946 0.8871 -0.6487 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9527 -1.1934 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4043 -1.2511 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 0.0605 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4489 0.6691 -1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2181 0.5441 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -2.2969 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9648 -2.4672 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2298 -3.5005 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1299 -3.5863 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6260 1.0680 1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1060 0.4856 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2303 1.2291 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9308 1.5364 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4107 0.9542 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8232 1.4795 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2672 2.3148 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0325 -0.1114 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2391 1.4704 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8597 -2.2350 -0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0204 -2.5489 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8558 -4.3844 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5478 -4.5347 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9423 1.1191 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7997 0.0788 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2520 1.9454 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1057 0.9099 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8391 1.8442 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5611 1.5559 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7697 3.1554 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1650 2.6841 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
4 7 2 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-(3-phenylindazol-1-yl)acetate
4.2 InChl
InChI=1S/C16H14N2O2/c1-20-15(19)11-18-14-10-6-5-9-13(14)16(17-18)12-7-3-2-4-8-12/h2-10H,11H2,1H3
4.3 InChlKey
RBYOCUDWQCQSAM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CN1C2=CC=CC=C2C(=N1)C3=CC=CC=C3
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
