3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-4.0575 -2.0056 1.6364 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3272 -3.7494 -0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6653 -0.0624 -1.8017 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0736 -0.9351 0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2071 2.2681 0.2970 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1625 1.7806 -0.8353 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2053 3.8040 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6093 4.3546 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4386 2.5913 -0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4774 0.2930 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6437 3.7294 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1979 1.7688 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1299 -0.1832 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1086 -0.5734 -1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8360 0.9867 0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4173 -1.5438 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3961 -1.9337 -1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0506 -2.4189 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2116 0.4828 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7907 0.4493 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9014 0.0505 1.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0935 -0.0290 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2041 -0.4277 1.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8002 -0.4674 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2414 -2.4174 2.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9189 -4.5761 -1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3869 1.0969 -2.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2305 -2.3330 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5768 1.9074 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6533 1.9426 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8145 4.2273 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5366 4.1466 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8936 4.1905 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5996 5.4381 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2311 2.2237 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5977 4.2395 -0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6853 2.1064 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4285 0.4893 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5975 -0.2089 -2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3230 0.6927 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0814 -2.5541 -2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2642 0.7598 -1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4512 0.0765 2.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7493 -0.7665 2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6434 -1.5782 3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5872 -3.2434 2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8962 -2.7614 3.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2177 -5.6008 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4356 -4.3068 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8297 -4.5819 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7871 0.9136 -3.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7234 1.9665 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2217 1.2932 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2992 -2.5486 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8201 -2.9108 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7416 -2.6235 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 25 1 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 29 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 2 0 0 0 0
9 35 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 36 1 0 0 0 0
12 15 2 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
14 17 2 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 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
4-[(E)-2-[(1R,2S)-2-(3,4-dimethoxyphenyl)cyclohex-3-en-1-yl]ethenyl]-1,2-dimethoxybenzene
4.2 InChl
InChI=1S/C24H28O4/c1-25-21-13-10-17(15-23(21)27-3)9-11-18-7-5-6-8-20(18)19-12-14-22(26-2)24(16-19)28-4/h6,8-16,18,20H,5,7H2,1-4H3/b11-9+/t18-,20+/m1/s1
4.3 InChlKey
PHLVYOUORNHOLU-UQAMUYQTSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)/C=C/[C@H]2CCC=C[C@@H]2C3=CC(=C(C=C3)OC)OC)OC
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
