3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 92 0 1 0 0 0 0 0999 V2000
-5.5076 -2.0088 0.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2171 -0.6242 -0.7905 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5748 -1.3220 -0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2251 -2.6276 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8028 -2.0397 0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 0.1082 0.0776 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5368 1.3459 0.6396 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7723 0.4710 0.4633 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5587 -0.1241 0.1649 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1203 -0.1338 0.4436 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9342 1.2719 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7768 -1.1865 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3995 2.5036 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7649 0.9713 -0.4687 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8546 1.9893 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7532 -1.1929 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8813 -0.3198 -0.2085 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3488 0.9829 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6823 -1.5399 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2381 -0.0339 -1.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1493 2.3672 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5624 1.4908 2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6743 2.3738 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9343 -0.4202 -0.1993 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2405 0.3388 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3979 0.1336 1.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0234 -1.5414 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1608 -1.6637 0.4517 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1653 -0.8344 -0.4235 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0084 2.0151 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7525 1.4055 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5119 -0.6902 0.2068 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6370 0.1099 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3869 0.8254 -1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7871 0.6413 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0534 -1.4620 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3551 -1.5802 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8975 0.3459 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4647 -0.4200 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9912 -2.0464 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2731 -1.3871 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1453 2.7279 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2807 3.4367 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4332 0.7002 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4023 2.5031 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3596 2.2154 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9274 -1.0747 2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1249 -2.1974 0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6715 -0.4786 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9813 -2.0765 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7697 -2.1597 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 0.7392 -1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6276 -1.0027 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2258 0.0390 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3541 3.0162 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6075 2.8412 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5692 1.6456 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0213 2.3662 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1431 0.6298 2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2174 3.3558 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0348 -0.4882 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4260 0.7403 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3840 1.1508 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9661 1.0791 2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9812 -0.6569 2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4644 0.1646 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4997 -2.5209 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8572 -1.4556 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1121 -1.6032 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2404 -0.9900 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1007 1.9194 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6905 1.8826 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7800 3.0449 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8388 1.5076 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3143 2.3730 -2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4165 0.6726 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4930 -0.7938 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1942 -3.3342 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8405 1.7560 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8185 0.2276 -2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3336 1.0833 -2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9256 0.0759 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7179 0.5787 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6142 1.6885 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1832 -1.9996 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0219 -2.2501 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8298 -0.5985 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 29 1 0 0 0 0
2 24 1 0 0 0 0
2 36 1 0 0 0 0
3 32 1 0 0 0 0
3 33 1 0 0 0 0
4 28 1 0 0 0 0
4 78 1 0 0 0 0
5 36 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 39 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 26 1 0 0 0 0
11 23 2 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 25 1 0 0 0 0
17 28 1 0 0 0 0
17 49 1 0 0 0 0
18 24 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 27 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 23 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
24 27 1 0 0 0 0
24 61 1 0 0 0 0
25 29 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
29 32 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 33 1 0 0 0 0
32 77 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 37 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C32H50O5/c1-18(33)35-25-13-14-30(6)21-12-16-31(7)20(19-17-23(36-27(19)34)26-29(4,5)37-26)11-15-32(31,8)22(21)9-10-24(30)28(25,2)3/h9,19-21,23-27,34H,10-17H2,1-8H3/t19-,20-,21-,23+,24-,25+,26-,27+,30+,31-,32+/m0/s1
4.3 InChlKey
LZXAHLRMHMCWBP-CJFZJSPJSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C3CCC4(C(CCC4(C3=CCC2C1(C)C)C)C5CC(OC5O)C6C(O6)(C)C)C)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H](CC[C@@]4(C3=CC[C@H]2C1(C)C)C)[C@@H]5C[C@@H](O[C@H]5O)[C@H]6C(O6)(C)C)C)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
