3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-4.8526 -1.1628 -0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6836 -0.3473 -1.9741 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4264 0.8346 0.4630 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6988 0.6674 -0.3697 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4706 -0.4242 0.2640 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5168 -0.5714 0.0456 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7573 -0.2975 1.1305 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3086 -1.7367 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6570 -1.8159 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5296 1.0081 0.8111 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3376 2.1110 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7337 1.7891 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7167 -0.4088 -0.9082 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6215 2.2407 0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0220 1.1009 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7189 -1.4961 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9962 -0.5682 1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2421 0.9366 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4112 -1.5767 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1563 -0.2830 -0.6532 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6932 0.9159 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3771 0.5382 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7638 -0.4544 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4351 -0.2447 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4670 -1.8592 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2896 -2.5960 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4574 -1.9207 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1910 -2.7244 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3121 1.1283 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2865 2.9919 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 2.1183 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4432 2.6070 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8811 2.2129 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4400 -0.7022 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1664 3.1386 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3530 2.3965 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8625 1.3373 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2971 1.4527 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2073 -2.4390 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4884 -1.3962 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1693 -0.5357 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6457 0.2831 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5690 -1.4767 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 0.9200 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8389 1.8441 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1171 -2.4163 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6858 -1.7993 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0006 -0.1611 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5726 -0.9332 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2672 -1.1237 -2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 49 1 0 0 0 0
2 20 1 0 0 0 0
2 50 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 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 20 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C18H30O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-17,19-20H,2-10H2,1H3/t11-,12-,13+,14-,15-,16+,17+,18+/m1/s1
4.3 InChlKey
QNKATSBSLLYTMH-QPZWGXJQSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H]3[C@H]4CC[C@H](C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2O)O
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
