3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-0.9024 2.7566 -0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9430 0.3083 -0.8718 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3554 1.8320 0.8126 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4011 2.3522 0.8874 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 0.3201 0.2579 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4123 -1.0334 -0.1804 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8250 0.1878 -0.1337 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9928 -1.0756 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 -1.0937 0.4055 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3826 1.4692 -0.5754 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7750 -2.2231 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5232 0.1882 -0.9638 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6899 -2.3649 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9127 1.5084 -0.5014 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8245 0.5772 1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9519 -1.2684 -0.2138 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7465 1.3470 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4323 -2.3119 -1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6677 -1.2712 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6990 0.0454 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1635 1.2451 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7704 -2.2484 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0427 -0.0190 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0280 0.7721 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 -1.1555 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8615 0.1545 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6432 -0.9779 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1027 1.3297 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2706 -3.1630 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8684 -2.1186 1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2902 0.0764 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1089 -3.2038 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7449 -2.6481 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2893 2.3191 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8292 0.4284 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5532 1.6017 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1759 -0.0828 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8396 -1.7143 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9350 -2.3241 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5128 -2.2989 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 -3.2583 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7363 -1.4904 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2359 -2.1152 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6123 -0.3944 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6934 2.1846 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2895 3.4074 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9195 -1.8531 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7581 -2.4422 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2781 -3.2210 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2123 1.0672 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9237 2.6649 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2380 -0.7657 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0173 0.6727 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9091 1.5195 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 46 1 0 0 0 0
2 12 1 0 0 0 0
2 50 1 0 0 0 0
3 14 1 0 0 0 0
3 51 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 45 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 2 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,4bS,5S,6R,7R,8aS,10aS)-2-ethenyl-5,6,7-trihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one
4.2 InChl
InChI=1S/C20H30O4/c1-6-11-9-13(21)15-12(10(11)2)7-8-14-19(3,4)17(23)16(22)18(24)20(14,15)5/h6,9-10,12,14-18,22-24H,1,7-8H2,2-5H3/t10-,12+,14+,15-,16-,17+,18-,20+/m1/s1
4.3 InChlKey
XFRCVLKGZMPUFQ-NSXJEZAVSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1C=C)([C@@H]([C@@H]([C@@H](C3(C)C)O)O)O)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
