3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-4.3713 -2.0106 -0.3060 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6794 1.8921 -0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6846 0.1256 -1.2596 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5002 -1.0820 0.1931 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5267 0.1023 0.1578 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8847 -0.5496 -0.3789 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0198 -0.2826 0.4550 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9852 -2.2616 -0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2562 0.8526 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0278 1.2972 1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0518 -1.5277 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 -1.7495 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4700 -2.2416 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 -1.6134 1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7739 0.3701 -0.0671 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6169 1.3553 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4017 -1.0197 -0.6513 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3974 1.6567 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 -0.0158 1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9017 0.5746 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0689 0.3096 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0160 0.9052 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5635 2.0949 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4513 2.8179 -0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 0.4540 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7712 -0.4650 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4312 -2.2874 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 -3.2196 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1091 1.0946 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6214 2.1930 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8321 -2.4943 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1634 -1.7511 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3894 -1.9083 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1410 -2.3997 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7819 -3.2518 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 -1.6076 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2834 -1.9028 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2897 -2.5152 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1362 -0.8762 2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5621 1.5499 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8161 2.3278 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3635 -0.9664 -1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7095 2.6550 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4434 1.0416 2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5435 -0.3130 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9129 -0.5797 2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9437 -0.3153 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2613 1.3011 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2270 -0.1050 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4977 0.2876 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1150 -2.8397 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4569 2.4134 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1506 2.7757 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5190 2.6674 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2236 2.7058 -1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1795 3.8296 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 51 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 16 1 0 0 0 0
9 18 2 0 0 0 0
10 18 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 17 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 2 0 0 0 0
22 50 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,4aR,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate
4.2 InChl
InChI=1S/C21H32O3/c1-6-19(2)13-14-8-9-16-20(3,15(14)12-17(19)22)10-7-11-21(16,4)18(23)24-5/h6,8,15-17,22H,1,7,9-13H2,2-5H3/t15-,16+,17+,19+,20+,21+/m0/s1
4.3 InChlKey
OLBJZJJCPIJGGV-GQENOEBFSA-N
4.4 Canonical SMILES
C[C@]12CCC[C@@]([C@@H]1CC=C3[C@@H]2C[C@H]([C@](C3)(C)C=C)O)(C)C(=O)OC
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
