3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
0.9488 1.5575 -0.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1625 -1.1065 2.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6567 -1.0121 0.8264 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8078 -1.4291 -2.3006 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8662 -1.3632 1.1039 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4100 -0.0006 -1.3553 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2951 -0.3278 0.5004 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0838 1.0076 0.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5860 0.8013 0.7093 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1487 0.1982 0.2877 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1939 -0.1961 -0.3295 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8192 -1.2492 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2828 1.9158 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1863 1.4977 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3324 -1.4917 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7294 -0.4729 -0.0478 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2846 -0.7580 0.6261 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4020 -1.0597 1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3615 2.1272 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4645 0.7832 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8401 1.9342 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 -0.0865 0.4173 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9303 -1.6032 0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1821 -2.0375 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4167 -0.9002 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9719 0.7123 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8470 0.2973 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8876 -0.7409 -1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5816 -0.0184 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2535 0.7992 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9607 -0.7323 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2460 0.3523 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4217 1.7897 -2.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6750 0.8126 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7138 0.3792 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2312 0.4814 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1342 0.3013 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6220 -0.8235 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3439 -2.2310 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4143 2.9809 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5545 1.7509 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7181 2.2832 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6830 1.3934 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6666 -2.0785 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4787 -2.1351 0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0092 -0.4838 2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0513 -2.0550 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4440 -1.2458 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0637 2.7266 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1318 2.7218 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1612 2.5048 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4242 2.8015 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7412 0.7875 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6182 -2.5736 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9807 -1.7333 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3682 -1.4101 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1261 -2.5952 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9245 -1.8469 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4686 -2.7459 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4045 1.7202 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2644 0.2176 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5991 -0.4289 2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7137 -0.5424 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1526 1.0919 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3732 -1.2307 -2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6591 0.0574 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9127 2.7273 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4671 2.0203 -2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9854 1.3914 -3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1386 0.7617 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7539 1.8552 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3257 0.3264 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 51 1 0 0 0 0
2 17 1 0 0 0 0
2 62 1 0 0 0 0
3 22 1 0 0 0 0
3 31 1 0 0 0 0
4 25 2 0 0 0 0
5 31 2 0 0 0 0
6 34 1 0 0 0 0
6 72 1 0 0 0 0
7 8 1 0 0 0 0
7 10 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 13 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 37 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 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
16 25 1 0 0 0 0
17 22 1 0 0 0 0
17 24 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 2 0 0 0 0
20 26 1 0 0 0 0
21 52 1 0 0 0 0
22 27 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 30 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 2 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
32 34 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C28H38O6/c1-16-14-23(34-24(31)18(16)15-29)27(4,32)21-11-13-28(33)20-9-8-17-6-5-7-22(30)26(17,3)19(20)10-12-25(21,28)2/h5,7-8,19-21,23,29,32-33H,6,9-15H2,1-4H3/t19-,20+,21-,23+,25+,26-,27+,28+/m0/s1
4.3 InChlKey
SZVJDQSFFAIGDR-HZRISEJCSA-N
4.4 Canonical SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O)O)CO
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
