3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
8.5801 -1.9693 -0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3492 0.6615 -0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2374 -1.0589 2.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9694 1.1350 0.3478 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3210 0.3907 0.4735 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2252 0.1553 -0.5931 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9175 -1.0958 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4896 -1.2113 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0621 2.5069 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2498 0.8550 1.5862 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1626 0.6449 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2826 1.2991 1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3272 3.0399 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1671 2.0234 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5436 0.0181 1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5515 2.3499 1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2920 -0.0385 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3896 -0.0171 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6192 -0.9140 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6025 0.4674 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5105 -1.0829 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7342 -0.2168 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0916 0.3614 -1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7647 -1.7446 -1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1362 0.2367 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7495 -1.5468 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0558 0.2451 0.1015 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7365 -1.7403 0.9652 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1251 -1.1991 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9821 -2.5549 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8392 0.5032 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7488 0.1347 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9242 -1.4378 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6089 -1.7347 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2093 -1.4332 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 -2.0224 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5186 3.2753 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6757 2.4269 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7543 0.7183 2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3078 0.3772 2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 2.0796 2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7713 1.5790 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8765 3.3406 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2040 3.9492 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7317 1.9266 -2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1444 2.4793 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1595 0.4048 2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2869 -1.0100 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7473 2.9682 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4342 2.6114 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7716 2.6390 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1842 -0.9864 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7018 0.9992 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7917 -0.4036 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2955 -1.9092 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2323 -0.5243 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7206 1.4418 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5116 -0.1612 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0252 1.4146 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3169 -2.6934 -1.5104 H 1 0 0 0 0 0 0 0 0 0 0 0
7.4510 -1.9870 -2.6471 H 1 0 0 0 0 0 0 0 0 0 0 0
5.9747 -1.1043 -2.2304 H 1 0 0 0 0 0 0 0 0 0 0 0
8.6961 0.7030 -0.3055 H 1 0 0 0 0 0 0 0 0 0 0 0
7.3844 0.9472 -1.4807 H 1 0 0 0 0 0 0 0 0 0 0 0
8.8559 0.0699 -1.9340 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.7374 0.9173 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8343 -2.7984 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7798 -1.2325 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5967 -1.8349 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1593 -2.0740 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0312 -3.5350 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3243 -2.4635 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9485 0.5803 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3729 -1.4460 2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 70 1 0 0 0 0
2 27 1 0 0 0 0
2 73 1 0 0 0 0
3 28 1 0 0 0 0
3 74 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 20 1 0 0 0 0
17 52 1 0 0 0 0
18 19 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 22 2 0 0 0 0
20 57 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 29 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
M ISO 6 60 2 61 2 62 2 63 2 64 2 65 2
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
4.2 InChl
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1/i3D3,4D3
4.3 InChlKey
GMRQFYUYWCNGIN-HLEVXKMQSA-N
4.4 Canonical SMILES
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)(C([2H])([2H])[2H])O
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
