3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
1.4643 4.9351 0.4098 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2314 2.1848 1.5427 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4849 1.0695 -1.5028 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5962 0.7533 0.1692 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5757 0.5756 -0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1140 -0.9060 1.6903 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3864 0.6573 -1.6245 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8921 2.2331 0.1502 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2184 1.1866 -0.1036 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3951 3.6526 -0.2463 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5122 1.5366 0.6593 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1700 1.8658 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0243 3.9393 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8786 2.9897 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7840 -0.4495 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7070 0.0818 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9386 -1.1648 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0242 -1.2747 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3050 -2.4228 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6578 -0.5779 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1461 -1.9553 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2009 -1.8677 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3909 -3.0939 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7436 -1.2489 -1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4447 -3.2291 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4993 -3.1413 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1101 -2.5069 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6212 -3.8221 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1015 0.1920 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4373 3.7656 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 1.3431 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9752 2.5691 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0016 1.8806 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3787 4.9658 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8823 3.2789 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 1.2852 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9096 1.8892 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7578 -2.8971 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4079 0.3992 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8003 -1.5108 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3182 -1.3734 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6764 -4.0734 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3041 -0.7924 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3182 -3.7592 -0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8585 -3.6036 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9555 -3.0293 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8535 -4.8139 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 36 1 0 0 0 0
3 9 1 0 0 0 0
3 37 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 15 2 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 34 1 0 0 0 0
14 35 1 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 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
20 24 2 0 0 0 0
20 39 1 0 0 0 0
21 25 1 0 0 0 0
21 40 1 0 0 0 0
22 26 2 0 0 0 0
22 41 1 0 0 0 0
23 27 2 0 0 0 0
23 42 1 0 0 0 0
24 27 1 0 0 0 0
24 43 1 0 0 0 0
25 28 2 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5-benzoyloxy-2-chloro-1,6-dihydroxycyclohex-3-en-1-yl)methyl benzoate
4.2 InChl
InChI=1S/C21H19ClO6/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,23,26H,13H2
4.3 InChlKey
OZXFMXVSIMKHPG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)OCC2(C(C=CC(C2O)OC(=O)C3=CC=CC=C3)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
