3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
-6.0965 0.2591 -1.9087 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6109 -0.1307 -0.7921 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8375 -0.0812 0.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1037 1.0042 -1.2382 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8088 -2.3067 -0.1862 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2024 -1.0960 0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9027 -0.3324 0.1410 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0704 0.9610 -0.0033 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6716 0.8601 0.6165 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8945 -0.3197 -0.0359 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2451 0.1467 -0.4865 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1547 -1.4396 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4574 -0.4891 0.6016 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0106 2.0544 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7249 -1.6312 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4198 1.5754 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8963 2.1727 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1128 -0.7673 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2319 0.8731 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4563 -0.7448 -0.2317 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3956 -1.3828 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4266 2.0411 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 -1.1535 1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7186 0.8661 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8855 -1.4181 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4734 -0.0116 0.0411 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2750 -2.1262 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6991 -0.2290 -0.6700 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8802 -1.0816 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9609 1.7761 -0.3914 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1227 -0.3735 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1271 0.9633 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4327 2.9710 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0818 -1.4096 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9160 1.1588 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7643 0.6867 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7442 -0.0322 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0888 -1.2009 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6582 -2.4049 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9498 2.1687 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7778 3.0265 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2197 -2.3624 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7861 -2.0878 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8507 2.2614 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0667 1.5838 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0370 2.5605 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2983 2.9287 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1726 -0.8960 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7030 -0.0432 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6341 -1.7286 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6566 -0.8425 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0195 -2.4128 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2936 -1.0233 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1205 2.9753 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4382 -1.1881 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2140 -0.6149 2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8796 -2.1907 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9045 0.5179 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1409 1.8790 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0532 -1.9310 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4112 -2.0238 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9290 0.6107 -2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3928 0.4609 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8827 -2.0958 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2447 -2.6340 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6405 -2.7641 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3768 -0.6913 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2136 -0.7896 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3835 2.1443 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0063 1.5011 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9871 2.6466 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0740 3.6359 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5738 3.5480 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5785 -2.0074 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9076 -2.0033 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5038 -0.5022 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 62 1 0 0 0 0
2 20 1 0 0 0 0
2 67 1 0 0 0 0
3 26 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
4 30 1 0 0 0 0
5 29 2 0 0 0 0
6 31 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 22 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 27 1 0 0 0 0
20 51 1 0 0 0 0
21 25 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 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 68 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
30 69 1 0 0 0 0
31 32 2 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one
4.2 InChl
InChI=1S/C28H42O6/c1-16-14-23(32-5)24(30)25(33-16)34-19-8-11-26(3)18(15-19)6-7-20-21(26)9-12-27(4)22(20)10-13-28(27,31)17(2)29/h6,14,16-17,19-22,25,29,31H,7-13,15H2,1-5H3/t16-,17+,19+,20-,21+,22+,25?,26+,27+,28+/m1/s1
4.3 InChlKey
BKSQGHJUZLOGBO-VEWOCBFZSA-N
4.4 Canonical SMILES
CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)O)O)C)C)OC
4.5 lsomeric SMILES
C[C@@H]1C=C(C(=O)C(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@H](C)O)O)C)C)OC
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
