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
-1.6215 -2.5913 -0.1534 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.0931 0.3861 -0.3560 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9327 -0.0314 1.2060 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5416 0.2885 -2.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1039 -0.1081 2.5876 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1638 0.1037 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9226 -1.1411 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9664 1.3916 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3384 -1.2106 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3818 1.3008 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1205 0.0701 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 0.1818 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1544 0.1109 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5931 -0.0261 1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6090 0.1354 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3597 -1.0284 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2452 1.3761 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7463 -0.9511 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6318 1.4534 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3824 0.2897 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9871 -1.1437 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3887 -2.0537 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4636 2.2485 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0334 1.6018 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2894 -1.3866 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8688 -2.0650 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9426 2.2042 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3357 1.2678 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2904 0.1715 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1066 0.0072 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4006 0.3191 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6766 2.2939 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3341 -1.8572 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1141 2.4271 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 20 1 0 0 0 0
3 6 1 0 0 0 0
3 14 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,4-dichlorophenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
4.2 InChl
InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2
4.3 InChlKey
KIKARNYYJSEROI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)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
