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
4.0803 0.5379 -1.3539 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1160 -0.9829 -0.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2370 0.5935 -0.3438 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7566 0.6055 0.0795 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3878 -0.7176 0.2191 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5993 -0.6850 -0.2817 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5222 1.7762 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8980 -0.8129 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 0.3694 0.5710 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3564 -1.9732 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8199 -1.9337 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0499 1.7211 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5328 1.8793 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0522 0.7440 -1.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9789 -0.5686 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9164 -0.8598 -1.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1349 0.3249 0.0494 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8696 1.9537 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7385 0.2433 2.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5188 0.6297 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7484 -1.8269 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7730 -1.0180 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7201 0.6221 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2657 -0.6957 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2791 1.8024 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1834 2.7347 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0687 -0.8887 -1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2423 -1.7612 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1132 -2.8611 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2839 -2.1013 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3099 -2.8541 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8375 -1.9676 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2882 1.9887 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4908 2.5243 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7108 1.9184 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9681 2.7845 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3756 -0.1295 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9948 0.8845 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5938 1.6138 -2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0517 -1.1574 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3388 0.0434 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6519 -1.6580 -1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7358 1.1383 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5592 2.5940 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7082 2.4417 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4687 0.9381 2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7727 0.4772 2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 -0.7679 2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4952 0.6745 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8640 -2.4500 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7557 -1.6109 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2369 -2.4100 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8137 -1.2503 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2967 -1.8392 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9888 0.4749 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5108 -1.8500 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 55 1 0 0 0 0
2 22 1 0 0 0 0
2 56 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 18 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 20 2 0 0 0 0
15 21 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 22 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S)-1-[(2S,4aS,4bR,8aR,10aS)-2,4a,8,8a-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol
4.2 InChl
InChI=1S/C20H34O2/c1-14-6-5-7-16-19(14,3)9-8-15-12-18(2,17(22)13-21)10-11-20(15,16)4/h6,15-17,21-22H,5,7-13H2,1-4H3/t15-,16-,17+,18-,19-,20-/m0/s1
4.3 InChlKey
IRRXAUMIYZICTI-MJUPKGCFSA-N
4.4 Canonical SMILES
CC1=CCC[C@H]2[C@]1(CC[C@@H]3[C@@]2(CC[C@](C3)(C)[C@@H](CO)O)C)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
