3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-0.7780 -0.5026 -0.3906 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1946 3.5139 0.2060 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3826 3.1498 0.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 -1.2692 -0.7319 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9512 -1.6699 1.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 0.2758 0.3475 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7532 1.7233 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7527 1.3770 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3778 2.3164 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0943 -0.3695 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4877 0.0224 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0698 1.8416 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5430 -0.8643 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0183 -0.2974 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4247 -1.0364 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8589 -0.4022 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1215 0.9466 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2727 -0.8921 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6789 -1.6311 -1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6029 -1.5590 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3722 -1.8699 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4998 -2.8032 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4432 0.2281 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4648 2.3158 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0224 1.7926 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3419 -1.9162 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7734 0.2210 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7285 -1.0957 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1491 1.3016 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9924 -0.8354 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9375 -2.1476 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5798 -2.0213 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5832 3.6633 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1469 -3.5846 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8597 -3.2743 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3222 -2.2435 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 9 2 0 0 0 0
3 12 1 0 0 0 0
3 33 1 0 0 0 0
4 16 1 0 0 0 0
4 21 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate
4.2 InChl
InChI=1S/C17H14O5/c1-10(18)21-12-7-13(19)17-14(20)9-15(22-16(17)8-12)11-5-3-2-4-6-11/h2-8,15,19H,9H2,1H3/t15-/m0/s1
4.3 InChlKey
OCRUXLYEKHXKPB-HNNXBMFYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3)O
4.5 lsomeric SMILES
CC(=O)OC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=CC=C3)O
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
