3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
7.9694 0.6051 1.2723 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2691 0.0287 2.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4764 0.0099 -0.9067 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2935 -1.0962 -0.1580 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8084 -1.0345 -0.3774 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3433 0.3546 0.0773 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9215 -0.3881 -0.5193 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0083 1.3593 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9007 0.4828 -0.1655 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4522 -2.3737 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5126 1.5356 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9226 -1.9300 -0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5167 -2.1541 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0439 0.2710 -1.3079 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2826 -0.0166 -2.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6296 -0.7924 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4268 1.6892 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9907 -1.9466 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2197 0.7163 -1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1309 -0.7111 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9498 1.7791 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4427 -0.1770 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5507 0.4833 1.2871 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9336 1.7969 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8038 0.1977 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1568 -0.3212 1.1174 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3937 0.2104 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6845 -0.3182 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4512 1.7399 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1297 -0.9556 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0271 -1.1814 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1861 0.3931 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0463 -0.1492 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 1.4392 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4665 2.2132 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1008 -2.7785 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -3.1558 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7975 2.4657 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7361 1.6826 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5264 -2.3799 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3348 -2.2689 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3427 -3.1091 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0941 -2.2523 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9743 -0.0022 -2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7797 0.8286 -2.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7697 0.0404 -2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6816 -0.9291 -2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0516 2.6325 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0360 1.6254 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5594 -2.8113 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8557 1.6897 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2958 0.7065 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7722 -0.0544 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5407 -1.6261 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6006 -0.6477 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3786 2.0209 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2356 2.6121 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5412 -1.2624 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1865 0.2631 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2385 0.3346 2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8819 2.2685 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7026 2.1335 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2005 2.1993 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0431 -0.2031 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7498 1.2832 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3381 -0.2256 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1552 -1.4166 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3554 -0.1639 -0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1315 0.9870 2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6706 -1.4118 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5555 -0.0277 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8299 0.0737 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4725 2.1861 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3543 2.0684 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5978 2.1542 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 66 1 0 0 0 0
2 26 1 0 0 0 0
2 69 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 18 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 68 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1
4.3 InChlKey
IOWMKBFJCNLRTC-GHMQSXNDSA-N
4.4 Canonical SMILES
CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O
4.5 lsomeric SMILES
C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
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
