3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
0.7989 -1.3590 -0.7337 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4072 2.7229 0.5851 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5697 -2.4680 1.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0955 -0.7253 -0.2104 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9108 1.8992 -1.4012 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1241 2.1016 0.6082 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0408 -2.0731 0.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3230 0.8437 -1.8905 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2737 0.7293 0.4824 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4866 0.0481 -0.6794 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7296 0.5114 -0.0031 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4137 -0.5637 0.8861 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9767 -0.6611 1.0799 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9265 0.0327 1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9940 0.1631 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1542 0.6594 -1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5992 0.0157 2.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6473 0.7626 -1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6774 0.6621 0.6724 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8087 1.3446 0.6752 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9685 2.2487 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5093 -1.8328 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8219 0.9125 -1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2134 0.5239 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2898 -0.9806 2.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2053 1.1856 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0350 -1.9420 0.0631 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6781 -0.5983 -0.2736 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1893 1.2211 -0.0242 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8695 1.0164 2.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7875 -0.1955 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1819 -0.2352 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8296 -1.6353 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7963 0.0588 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9533 -2.6667 -1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1972 -1.5480 -1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2651 -0.1790 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9819 -0.5491 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0748 -1.6062 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3796 0.5204 2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2944 -1.0010 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7715 1.6588 -2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0360 0.0388 -2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7556 -0.5923 2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9501 1.0267 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2368 0.0140 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0173 1.7498 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4135 1.4474 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2750 2.8444 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3745 2.6734 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1103 2.4236 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1085 -2.7817 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1119 -1.7170 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4950 1.4246 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6786 1.4694 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5964 0.3505 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9699 -0.1668 3.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7839 -1.8994 2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3539 -1.1134 2.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2951 -2.6670 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3205 -1.7394 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3735 -0.3628 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1228 1.5820 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7997 1.3766 2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0967 1.5383 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8210 -0.0599 2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0991 3.2601 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8775 -0.5569 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1140 -0.8726 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1570 -3.3350 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4552 1.6768 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8492 0.4352 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1049 0.1603 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0445 -2.8870 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6722 -2.3306 -2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4807 -3.6232 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8571 -0.8544 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1066 -1.2130 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7030 -2.5203 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4995 -1.2254 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8223 0.4506 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5617 0.0850 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4538 -2.9530 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 61 1 0 0 0 0
2 20 1 0 0 0 0
2 67 1 0 0 0 0
3 27 1 0 0 0 0
3 70 1 0 0 0 0
4 28 1 0 0 0 0
4 34 1 0 0 0 0
5 26 2 0 0 0 0
6 29 1 0 0 0 0
6 71 1 0 0 0 0
7 33 1 0 0 0 0
7 83 1 0 0 0 0
8 34 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 23 2 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
19 48 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 27 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 26 1 0 0 0 0
23 54 1 0 0 0 0
24 28 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
27 28 1 0 0 0 0
27 60 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 32 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 33 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
34 37 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,5S,9S,10S,13S,14R,17R)-2,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2S,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C29H46O8/c1-16(30)37-22-14-19-20(31)13-18-17(26(19,4)15-21(22)32)7-11-27(5)23(8-12-29(18,27)36)28(6,35)24(33)9-10-25(2,3)34/h13,17,19,21-24,32-36H,7-12,14-15H2,1-6H3/t17-,19-,21-,22+,23-,24+,26+,27+,28+,29+/m1/s1
4.3 InChlKey
UWFCFVQTAHITKV-XLXFUOKXSA-N
4.4 Canonical SMILES
CC(=O)OC1CC2C(=O)C=C3C(C2(CC1O)C)CCC4(C3(CCC4C(C)(C(CCC(C)(C)O)O)O)O)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1C[C@@H]2C(=O)C=C3[C@H]([C@@]2(C[C@H]1O)C)CC[C@@]4([C@@]3(CC[C@H]4[C@@](C)([C@H](CCC(C)(C)O)O)O)O)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
