3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
2.9168 -1.1312 -0.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9604 -0.2961 -2.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4690 0.6171 0.1671 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9921 0.5541 0.7166 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3678 -0.0282 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6144 2.1001 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9535 0.6955 -0.4985 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0764 2.0377 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7517 2.7566 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8136 -0.0850 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2705 -0.1570 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5286 0.5618 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0643 0.0985 -1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0403 0.7425 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9591 -0.8254 1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3277 0.0990 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4000 -1.2469 1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7763 -0.2002 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5113 -1.8897 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0352 -0.9322 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4655 -0.4493 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7427 -0.4773 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0228 -1.5513 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6348 0.5710 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2306 -1.5780 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8425 0.5442 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1404 -0.5303 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2239 0.5132 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7654 0.4619 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 -1.0876 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6543 -0.0238 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7082 2.6617 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7977 2.2208 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 1.7459 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3390 2.1743 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8644 2.5255 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5210 2.7475 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8435 3.8071 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1051 1.3036 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3176 -0.4323 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2952 1.8074 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5695 0.2788 1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9745 -0.1505 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3742 -1.7076 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0564 -0.3684 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7483 -1.9437 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2671 0.2981 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9064 -2.8052 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5474 -2.1878 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8734 -1.4992 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8162 -0.1919 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5127 -0.9108 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3217 -2.3732 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4141 1.4133 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4625 -2.4146 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5512 1.3600 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0808 -0.5510 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 13 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 28 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 29 1 0 0 0 0
5 7 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
11 15 1 0 0 0 0
11 18 2 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 21 2 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
24 26 2 0 0 0 0
24 54 1 0 0 0 0
25 27 2 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,6R)-2-[[(1S,3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one
4.2 InChl
InChI=1S/C25H30O2/c26-24-21(16-18-8-3-1-4-9-18)14-15-22(24)17-20-12-7-13-23(25(20)27)19-10-5-2-6-11-19/h1,3-4,8-10,16,20,22-23H,2,5-7,11-15,17H2/b21-16+/t20-,22-,23+/m0/s1
4.3 InChlKey
HWZZEAVSPCVWGA-RKWPIGEFSA-N
4.4 Canonical SMILES
C1CCC(=CC1)[C@H]2CCC[C@H](C2=O)C[C@@H]3CC/C(=C\C4=CC=CC=C4)/C3=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
