3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
0.8414 0.8774 -0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3753 1.4155 -2.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9267 1.3202 0.9598 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1591 1.4073 -0.3775 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6219 -0.0387 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3622 0.5296 -1.3034 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8557 0.6640 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6476 -0.2722 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0382 1.5997 2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0482 -0.1118 -2.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3259 2.9380 2.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8662 1.5772 3.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0538 0.9465 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2807 0.3499 -1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4906 -1.1292 -1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1933 1.2243 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6140 -1.9947 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5738 0.8870 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6371 -2.3737 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0795 -2.3918 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5734 0.9690 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8659 0.4892 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4459 -3.1728 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2707 -3.1909 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9920 -3.5813 1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8868 0.6477 -0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1792 0.1677 1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1896 0.2472 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7196 2.0824 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0723 2.4698 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8699 -0.8355 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1560 -0.1504 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7839 1.5369 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4293 -0.3317 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7058 1.2122 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6850 -1.3481 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6478 -0.0010 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2708 0.8204 2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6573 -1.1165 -2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8927 0.4899 -3.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1275 -0.1933 -2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6042 2.9393 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7616 3.1837 2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0403 3.7506 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7670 2.1941 3.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2824 1.9665 4.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1615 0.5627 3.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2842 -1.3523 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5374 -1.4226 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9376 2.2737 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9900 -2.0788 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0614 -2.0957 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3512 1.2797 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0883 0.4242 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4280 -3.4787 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6241 -3.5091 2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6218 -4.2034 1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6736 0.7092 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4151 -0.1443 2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2121 -0.0031 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 29 1 0 0 0 0
4 7 1 0 0 0 0
4 30 1 0 0 0 0
5 8 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 33 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 50 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 51 1 0 0 0 0
20 24 2 0 0 0 0
20 52 1 0 0 0 0
21 26 1 0 0 0 0
21 53 1 0 0 0 0
22 27 2 0 0 0 0
22 54 1 0 0 0 0
23 25 2 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
26 28 2 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-2-benzyl-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C26H32O2/c1-19(2)24-15-14-20(3)16-25(24)28-26(27)23(17-21-10-6-4-7-11-21)18-22-12-8-5-9-13-22/h4-13,17,19-20,24-25H,14-16,18H2,1-3H3/b23-17+/t20-,24-,25-/m1/s1
4.3 InChlKey
OLNIWACFNNMLJN-YJQTWJIESA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@H]([C@@H](C1)OC(=O)/C(=C/C2=CC=CC=C2)/CC3=CC=CC=C3)C(C)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
