3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-4.2746 0.3973 -0.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7729 0.7597 0.9039 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3096 0.6742 1.7885 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1470 0.3230 -0.2449 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4540 -1.0734 -0.3669 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9414 -0.9852 0.2605 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6102 0.3072 -0.8287 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8380 0.0608 -0.4298 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4327 -0.8358 -0.1442 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2494 1.4635 -0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1885 1.4379 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2948 -2.1732 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1348 -0.1514 0.3747 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8193 -2.2334 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7254 -2.1990 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3549 1.6551 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2409 -1.6824 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7874 -0.5192 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5939 0.0782 -2.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0909 -0.1963 -1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6719 1.9554 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4787 0.8305 1.4989 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3008 0.7733 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4343 1.3333 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2282 0.5264 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3469 -1.3394 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7960 -0.6815 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3870 -0.9380 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2137 1.4251 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6797 2.4365 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1563 1.7018 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7856 2.2155 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8379 -3.1528 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3024 -2.0400 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9979 0.2895 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5303 -2.9108 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7641 -2.7959 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2991 -2.9557 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7130 -2.5349 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7913 2.4918 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3034 1.6367 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9381 -2.1158 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6159 -1.9437 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8905 -0.5337 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4500 -1.3099 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1390 0.9229 -2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6142 -0.0250 -2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0506 -0.8234 -2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5974 -1.1494 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1696 -0.2097 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7259 0.5907 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2426 2.8908 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7455 2.1187 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6230 1.0345 2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2023 1.6225 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0966 2.2144 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2443 1.6312 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8125 0.5713 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 22 1 0 0 0 0
2 55 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 28 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 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 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
18 22 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
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C21H34O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17+,18+,19+,20+,21+/m1/s1
4.3 InChlKey
HPSZQGQRLMRJLO-NDUYDNQLSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)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
