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
2.7554 -1.7189 -0.0962 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7265 -2.7685 -0.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8074 2.3661 -0.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6250 -0.1269 -0.7726 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8563 0.7054 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7034 -0.4043 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4988 -0.5230 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4045 0.7351 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7556 -0.2711 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3656 -1.7224 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6282 1.8695 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8862 -0.6204 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3552 -0.2965 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0211 1.7876 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9422 -0.0220 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6483 0.5453 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5534 1.2287 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7580 -1.1735 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9049 1.3221 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1096 -1.0800 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6831 0.1677 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9190 1.7023 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1598 2.8464 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3722 -1.5870 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0301 -1.1450 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8430 0.6483 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5520 -0.4283 2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6184 2.6947 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7310 0.4887 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3277 -2.1550 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3578 2.2910 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7154 -1.9788 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7355 0.2404 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9023 2.1267 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 17 1 0 0 0 0
3 34 1 0 0 0 0
4 9 2 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 12 2 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 21 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[N-(2-hydroxyphenyl)-C-methylcarbonimidoyl]chromen-2-one
4.2 InChl
InChI=1S/C17H13NO3/c1-11(18-14-7-3-4-8-15(14)19)13-10-12-6-2-5-9-16(12)21-17(13)20/h2-10,19H,1H3
4.3 InChlKey
HPDJSPUVNWIIII-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=NC1=CC=CC=C1O)C2=CC3=CC=CC=C3OC2=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
