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
-3.5824 1.7743 1.8806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9698 1.2671 -0.6735 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 0.4624 -0.1009 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1741 -0.8630 -0.3617 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5489 0.3388 -0.0286 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6834 -1.9392 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9305 -0.8273 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4810 1.5762 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1983 -2.1265 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3331 -0.5653 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0259 1.9138 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2837 -1.4236 -1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1452 1.6280 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2395 0.1661 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8489 0.7311 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2417 -1.5933 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2289 0.9684 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1031 -0.0615 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6092 -1.3432 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5623 0.2099 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4858 -0.9848 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8952 0.6916 1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6797 0.7684 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3777 -1.6692 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 -2.9156 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0124 -1.0085 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7107 -0.5755 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0623 2.4969 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5763 1.2808 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5225 -2.5350 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4747 -2.8736 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0057 2.5898 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3978 2.4620 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9277 -0.7161 -2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6683 -2.3257 -1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2944 -1.7209 -2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2323 1.5406 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9442 2.5237 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9335 0.9407 -2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0552 -0.8057 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3290 0.2437 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9030 -2.6148 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6009 1.9809 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2500 -2.1766 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9656 2.5759 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5370 -0.6726 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3999 -1.8067 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2608 -1.3685 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9618 0.9243 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6332 -0.0626 2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3528 1.6142 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9022 1.4767 -0.4938 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 20 1 0 0 0 0
2 52 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
16 19 2 0 0 0 0
16 42 1 0 0 0 0
17 18 2 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-ol
4.2 InChl
InChI=1S/C20H30O2/c1-18(2,22)15-7-8-16-14(12-15)6-9-17-19(3,13-21)10-5-11-20(16,17)4/h7-8,12,17,21-22H,5-6,9-11,13H2,1-4H3/t17-,19-,20+/m0/s1
4.3 InChlKey
FKCPLBHSZGVMNG-YSIASYRMSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC3=C2C=CC(=C3)C(C)(C)O)C)CO
4.5 lsomeric SMILES
C[C@]1(CCC[C@]2([C@H]1CCC3=C2C=CC(=C3)C(C)(C)O)C)CO
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
