3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-0.0850 -2.5056 -0.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4042 -1.4087 1.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7205 -1.4715 -0.5932 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7404 0.6139 0.7895 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6260 0.0758 -0.2772 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6798 1.3286 -0.2144 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1626 0.3521 -0.2402 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1367 2.2030 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1908 -0.8603 -1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5029 1.3154 0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 2.5564 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7798 0.8379 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2039 -1.4218 -1.1376 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6699 2.2024 -1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1769 -0.4304 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7789 0.8352 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8683 -0.9447 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7685 1.6769 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 -0.8223 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4802 0.0207 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1008 1.2709 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9024 -0.4161 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9891 -2.6337 1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0740 -1.6493 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5147 -0.7250 -1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4021 -0.4724 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9203 1.6784 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5766 3.1449 1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8970 -1.6919 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1909 -0.3278 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5556 1.6223 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4021 0.8302 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8454 3.2031 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8700 3.1419 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6178 -1.8261 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 2.6517 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0302 3.0414 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3454 1.6480 -2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4627 1.8417 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5383 0.1687 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8739 0.8779 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5221 2.6736 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8141 -1.8058 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8105 1.9654 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4691 -3.1878 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7806 -3.4378 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5373 -2.8907 2.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0672 -2.5099 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1319 -1.9156 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7018 -1.4319 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5387 -2.5258 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5796 -0.9711 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0135 -1.5601 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4498 0.1534 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6518 0.2772 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 45 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 17 2 0 0 0 0
4 22 1 0 0 0 0
4 55 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
18 21 2 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,4aS,9R,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
4.2 InChl
InChI=1S/C21H30O4/c1-19(2,24)13-7-8-15-14(11-13)16(22)12-17-20(15,3)9-6-10-21(17,4)18(23)25-5/h7-8,11,16-17,22,24H,6,9-10,12H2,1-5H3/t16-,17-,20-,21-/m1/s1
4.3 InChlKey
MRTXWRPVFGYIEY-DEPWHIHDSA-N
4.4 Canonical SMILES
CC12CCCC(C1CC(C3=C2C=CC(=C3)C(C)(C)O)O)(C)C(=O)OC
4.5 lsomeric SMILES
C[C@]12CCC[C@@]([C@@H]1C[C@H](C3=C2C=CC(=C3)C(C)(C)O)O)(C)C(=O)OC
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
