3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
-0.3524 -0.1317 0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5583 2.1678 0.3885 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2813 1.1003 -1.9987 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9823 -0.8211 -2.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9240 1.9645 0.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0915 -0.3301 -0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2575 -0.4009 -0.1381 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5496 0.8165 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0739 0.8817 0.0415 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9142 0.6769 -1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7258 -0.4247 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1189 -0.3770 -1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8499 0.1354 -2.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9960 -0.1905 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8661 -0.4421 1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5818 -1.3421 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0724 2.6101 1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7865 0.9181 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7513 -2.5383 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9581 -1.3848 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0526 2.0971 -2.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1627 0.8753 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4958 0.5071 2.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7486 -0.2763 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8319 -3.6173 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2075 -4.0308 1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2473 3.1010 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6109 -1.5441 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7698 -1.3228 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 1.7228 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6245 0.7432 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2132 -1.3222 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2578 0.4311 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7133 -0.0005 -3.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4390 -1.2871 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4549 3.4595 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0898 3.0030 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9806 1.8554 2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3463 1.7518 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0911 -2.9599 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2929 -2.2577 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3584 -2.3055 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2982 1.6664 -3.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6417 2.8696 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0095 2.5874 -3.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5694 0.4344 3.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9437 1.3677 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7954 -4.0980 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0834 -4.8201 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1923 -3.5914 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0005 3.8822 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5098 3.5037 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8175 2.8888 2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6920 -1.4102 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4645 -2.3860 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2119 -1.7448 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 10 1 0 0 0 0
3 21 1 0 0 0 0
4 12 2 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
10 13 2 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 23 2 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
19 25 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 24 2 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
25 26 2 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,6R)-4-(4,5-dimethoxy-2-prop-2-enylphenoxy)-3,4-dimethoxy-6-prop-2-enylcyclohex-2-en-1-one
4.2 InChl
InChI=1S/C22H28O6/c1-7-9-15-11-19(24-3)20(25-4)13-18(15)28-22(27-6)14-16(10-8-2)17(23)12-21(22)26-5/h7-8,11-13,16H,1-2,9-10,14H2,3-6H3/t16-,22-/m1/s1
4.3 InChlKey
JYXLTLQGCJMUEX-OPAMFIHVSA-N
4.4 Canonical SMILES
COC1=CC(=O)[C@@H](C[C@@]1(OC)OC2=CC(=C(C=C2CC=C)OC)OC)CC=C
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
