3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-3.3985 2.4753 -1.0195 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.1295 -1.5260 0.7095 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3140 -2.8533 0.3062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1818 -1.2153 -2.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1844 0.7356 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7829 -0.2890 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2574 -0.6687 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8733 0.5087 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8636 1.9484 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0370 -0.1363 1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8749 -1.7727 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0615 -0.8012 -1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1225 2.1164 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7076 1.0761 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6676 -0.0913 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2080 -0.3996 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4578 -0.4696 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1586 1.2055 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3010 -1.0895 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3080 1.5120 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4504 -0.7831 1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9539 0.5178 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4221 1.3191 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4260 2.7707 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4904 -0.9459 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6481 3.0607 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6860 1.2133 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 -0.0501 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6525 -0.8204 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9217 -2.1082 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7141 2.5204 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9537 -1.5571 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8489 0.7563 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 30 1 0 0 0 0
20 22 1 0 0 0 0
20 31 1 0 0 0 0
21 22 2 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]chromen-2-one
4.2 InChl
InChI=1S/C18H11ClO3/c19-15-7-3-1-5-12(15)9-10-16(20)14-11-13-6-2-4-8-17(13)22-18(14)21/h1-11H/b10-9+
4.3 InChlKey
TVTIXYCYMBPAFW-MDZDMXLPSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)C=CC3=CC=CC=C3Cl
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)/C=C/C3=CC=CC=C3Cl
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
