3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-0.2771 -0.0194 0.8728 P 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 -2.5638 -0.1435 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2899 -1.1080 -0.5389 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4803 -0.4618 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9442 -2.6707 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8116 -0.5795 -0.5091 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1026 -2.0353 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5044 -3.2948 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9583 -0.0044 -1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8143 -3.1514 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1506 -4.7664 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 0.4004 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6296 1.5328 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3045 0.1828 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2476 2.3752 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8814 0.9394 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7045 1.8769 1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5875 0.5046 -1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9418 3.5639 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1643 1.2611 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3988 3.0656 1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5173 1.0437 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0174 3.9091 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7980 -3.1032 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4463 -1.2611 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3014 0.5434 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6101 -1.0384 -2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2229 -3.7139 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8489 -2.1980 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7960 -0.0283 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0115 -2.0864 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3011 -2.6246 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6545 -2.8755 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9060 -0.0722 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0741 -0.5427 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7790 1.0514 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6773 -3.2773 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5316 -3.9167 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3096 -2.2058 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1612 -5.2356 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0151 -5.3258 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 -4.9058 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6387 -0.0916 -1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5673 2.1555 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6273 1.1177 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0105 1.2424 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8549 0.3654 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6480 4.2193 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8880 1.6826 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2347 3.3357 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5138 1.3012 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5583 4.8342 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 24 1 0 0 0 0
3 4 1 0 0 0 0
3 25 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
16 20 2 0 0 0 0
16 45 1 0 0 0 0
17 21 2 0 0 0 0
17 46 1 0 0 0 0
18 22 2 0 0 0 0
18 47 1 0 0 0 0
19 23 2 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-diphenylphosphane
4.2 InChl
InChI=1S/C22H29P/c1-17(2)21-15-14-18(3)16-22(21)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3/t18-,21+,22+/m1/s1
4.3 InChlKey
BEYDOEXXFGNVRZ-COPCDDAFSA-N
4.4 Canonical SMILES
CC1CCC(C(C1)P(C2=CC=CC=C2)C3=CC=CC=C3)C(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]([C@H](C1)P(C2=CC=CC=C2)C3=CC=CC=C3)C(C)C
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
