3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
5.9546 -2.5186 -1.3136 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1325 1.4567 -0.8755 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9759 -1.0352 -0.3293 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6671 -3.2570 0.2235 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2711 1.5360 0.6827 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0048 2.3061 0.2303 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2411 1.4152 -0.0505 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4971 0.3731 1.0615 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7740 -0.5249 0.7825 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8062 0.9902 -0.6641 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9533 0.4378 1.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2247 -0.4493 1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4830 3.0208 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5089 2.0866 -1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4891 2.3097 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8926 0.2588 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2769 2.5113 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4575 -1.7438 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7573 1.5317 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2774 -1.0279 2.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1473 -0.5101 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2590 0.6235 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6917 -2.5660 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7995 -1.7058 -1.1319 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5810 -0.8183 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3945 -2.3100 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8897 -2.3907 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2704 3.0506 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0869 0.8752 -0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7001 0.9497 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2487 0.1007 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8282 -0.1800 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7024 0.9163 2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3954 -1.1559 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0466 -1.0473 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3203 3.2701 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9688 3.9678 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3853 2.6589 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 1.6348 -2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5812 3.0026 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 2.9223 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8130 3.0273 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6396 3.2803 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1516 1.9770 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9662 -1.3980 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7554 -2.4245 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5869 2.0340 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5462 -0.1870 2.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5115 -1.6157 2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1618 -1.6677 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8836 0.1147 -0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6577 -0.8380 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0774 -3.1149 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3981 -3.3422 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4869 -1.3469 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2013 -1.0616 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1025 -1.4531 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7063 -3.2560 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2346 -2.1349 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3260 -1.7157 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2076 -3.4120 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 58 1 0 0 0 0
2 22 2 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
10 31 1 0 0 0 0
11 12 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
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(3S,8R,9R,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
4.2 InChl
InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,16-20,25H,5-13H2,1-3H3/t16-,17+,18+,19+,20+,22-,23-/m0/s1
4.3 InChlKey
MDJRZSNPHZEMJH-AXGJTTQDSA-N
4.4 Canonical SMILES
CC(=O)OCC(=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
4.5 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
