3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 96 0 1 0 0 0 0 0999 V2000
-3.4808 2.7451 0.7847 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3846 2.7752 -1.3232 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8575 0.5731 2.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7242 1.5982 0.2826 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9575 -0.1714 2.3115 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0990 -2.0387 -0.8331 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0069 0.2499 -0.2923 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7981 -0.8671 -1.0497 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8833 0.4004 -0.1447 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4282 0.0255 -0.8427 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4551 0.3847 -0.3591 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2334 -0.9292 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6085 1.6313 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1256 -2.0852 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1524 1.6439 -0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9849 -0.8695 0.4364 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5600 -1.5158 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5723 0.6938 -0.0890 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0248 0.0621 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8931 -0.6753 -2.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0746 1.6636 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5273 -0.9530 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3796 -2.1783 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9322 -2.0781 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7818 0.3431 -1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5907 1.6225 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0412 0.4282 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9303 0.3610 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3927 2.2338 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3958 -1.4258 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7751 -1.9443 1.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1118 0.5324 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4928 -0.6741 1.0641 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3096 2.5320 2.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2213 4.1867 -1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5741 -1.5768 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8556 -0.7730 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9098 -2.7926 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2164 -3.1383 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7463 0.4813 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4717 0.3902 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3759 2.3588 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2017 2.0351 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0167 -2.8792 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0457 -2.5385 0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 1.7844 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 2.5481 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5424 -0.7555 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0487 -1.8301 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1478 -1.9142 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6067 0.2726 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5938 -0.8234 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4855 0.9185 1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9625 -0.0537 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0831 -0.6880 -3.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4697 -1.4924 -3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3849 0.2548 -2.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6725 1.8093 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7883 2.5485 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4703 -2.9746 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9272 -2.5094 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4646 -3.0069 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3594 -0.5318 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8521 0.3421 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3922 1.2275 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9460 2.5311 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0648 1.5906 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1162 0.9815 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9597 -0.6662 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4818 2.5247 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4517 -1.4695 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1200 -2.4293 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3601 -0.7546 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4797 -2.9647 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2201 -1.6490 2.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8356 -1.9814 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5763 -1.2335 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1544 2.9967 2.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3923 3.0141 2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2989 1.4740 2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1679 4.5102 -2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 4.4735 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0746 4.6816 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2069 0.2577 2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6269 -1.4217 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2636 -0.3282 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6915 0.0188 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0234 -3.3202 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5392 -3.5137 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4642 -2.4802 2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4481 -2.9907 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7610 -4.0743 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6893 -3.2559 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 34 1 0 0 0 0
2 29 1 0 0 0 0
2 35 1 0 0 0 0
3 27 2 0 0 0 0
4 32 2 0 0 0 0
5 33 1 0 0 0 0
5 84 1 0 0 0 0
6 36 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 40 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 41 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 25 1 0 0 0 0
12 24 2 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 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 26 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 27 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
23 24 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
28 32 1 0 0 0 0
28 68 1 0 0 0 0
28 69 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
33 36 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
36 37 1 0 0 0 0
36 38 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
38 88 1 0 0 0 0
38 89 1 0 0 0 0
38 90 1 0 0 0 0
39 91 1 0 0 0 0
39 92 1 0 0 0 0
39 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C33H54O6/c1-29(2)25-12-11-23-22(31(25,5)16-15-26(29)35)14-18-32(6)21(13-17-33(23,32)7)20(28(37-8)38-9)19-24(34)27(36)30(3,4)39-10/h11,20-22,25,27-28,36H,12-19H2,1-10H3/t20-,21-,22-,25-,27+,31+,32-,33+/m0/s1
4.3 InChlKey
AFCYWZPQVMRZHS-FHUISOBUSA-N
4.4 Canonical SMILES
CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C(CC(=O)C(C(C)(C)OC)O)C(OC)OC)C)C)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4[C@H](CC(=O)[C@H](C(C)(C)OC)O)C(OC)OC)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
