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
-4.8920 -0.5087 -0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4126 -2.6148 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6544 -0.4656 0.2882 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3764 0.8843 -0.0956 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8677 -0.3272 -0.1419 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5617 0.9091 0.4883 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9566 0.8896 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7214 2.0685 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7513 2.1971 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2924 -1.6318 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0389 1.0664 0.0011 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4873 -0.3560 -0.8214 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6991 -1.6127 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7636 -0.7927 1.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7965 -1.6263 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4769 2.1384 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5626 0.9864 1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8040 -0.2388 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1852 -1.4286 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 1.6260 -1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2434 -0.1565 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0659 -1.0061 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1373 1.0357 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8669 -0.1640 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6115 0.7430 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8165 1.9676 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2096 3.0119 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7840 2.4909 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2017 3.0187 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9194 -2.6013 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0601 -1.5625 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5093 1.7929 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2636 -0.2528 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4603 -2.3364 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4385 -2.0912 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3092 -0.0292 2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2826 -1.7427 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7949 -0.9175 2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0352 2.2030 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5654 2.1046 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 3.0691 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6262 1.2517 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0763 1.7561 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5218 0.0407 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7543 -2.3508 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6170 1.0291 -2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2222 1.6458 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8208 2.6597 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1572 -1.2259 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6582 0.6582 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1398 -0.8866 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7205 -1.8240 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 49 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 19 1 0 0 0 0
13 34 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
16 39 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
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 2 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4aS,4bR,8S,8aR,10aS)-7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-4,4b,5,8,8a,9,10,10a-octahydro-2H-phenanthren-3-one
4.2 InChl
InChI=1S/C20H30O2/c1-6-13-7-9-15-14(12(13)2)8-10-17-19(3,4)18(22)16(21)11-20(15,17)5/h6-7,12,14-15,17-18,22H,1,8-11H2,2-5H3/t12-,14-,15-,17-,18-,20+/m1/s1
4.3 InChlKey
RKUSAVLJYNJIBF-NOZYNBGTSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2CC=C1C=C)(CC(=O)[C@H](C3(C)C)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
