3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
-2.2060 2.3278 0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3322 -2.8012 -0.1697 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3840 -0.9736 -0.3745 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9002 -0.4623 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7227 1.2130 -1.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0965 -0.1454 0.1442 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7474 0.9756 -0.5354 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5437 0.2616 -0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0312 2.2234 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5202 1.8138 -0.1564 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2134 0.7996 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3708 -1.4907 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7842 -0.4328 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2983 -0.6406 0.1633 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6696 -0.4233 0.5215 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0757 0.7010 -0.1031 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0380 -0.1772 1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7267 0.9807 -2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 2.0749 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8764 -1.6575 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4001 1.8706 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6260 0.6332 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0364 0.0874 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4336 -1.1709 1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9486 -1.6475 -0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 -1.9439 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1831 -0.7033 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0957 0.8572 1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2938 1.7265 -0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2613 -1.6860 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1914 -0.2123 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5052 0.2457 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5756 -0.5215 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6435 -2.0123 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7695 0.1938 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1316 0.1164 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6842 0.0052 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1657 3.1003 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2303 2.5130 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9847 2.2409 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1338 -1.6230 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0659 -2.3315 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6059 -0.1709 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9360 0.9092 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3957 0.7071 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0788 -0.2274 2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4574 -1.0483 2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2795 1.0679 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1808 0.0819 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2949 1.8362 -2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0566 2.6166 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4627 2.7267 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9589 2.8026 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3526 1.6942 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0260 1.1670 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2470 -0.3710 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1603 -0.4146 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 -2.0369 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4468 -1.5173 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3481 -2.4150 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2800 -2.2537 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4863 -2.4389 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8288 -2.3597 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1124 3.2955 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8032 1.8444 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7077 0.1100 2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1889 0.8019 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3870 1.6889 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0490 1.5933 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9811 2.7327 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6875 -2.4543 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0261 0.3311 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2150 -1.2705 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5687 1.3220 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1452 -2.2777 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2041 -2.4566 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6581 -2.4851 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9521 -0.5035 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2435 1.1266 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1693 0.1312 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 64 1 0 0 0 0
2 20 2 0 0 0 0
3 27 2 0 0 0 0
4 35 1 0 0 0 0
4 36 1 0 0 0 0
5 35 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 17 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 2 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 23 1 0 0 0 0
15 26 1 0 0 0 0
15 43 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 44 1 0 0 0 0
17 45 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 21 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 31 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 30 2 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 30 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
31 32 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 33 2 3 0 0 0
32 74 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
4.2 InChl
InChI=1S/C31H44O5/c1-18(10-9-11-19(2)27(35)36-8)25-21(32)16-30(6)20-12-13-23-28(3,4)24(34)14-15-29(23,5)26(20)22(33)17-31(25,30)7/h11,14-15,18,21,23,25,32H,9-10,12-13,16-17H2,1-8H3/t18-,21+,23+,25+,29+,30+,31-/m1/s1
4.3 InChlKey
YQAPMBXWOXXAAD-CITBWNQLSA-N
4.4 Canonical SMILES
C[C@H](CCC=C(C)C(=O)OC)[C@H]1[C@H](C[C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(C=CC(=O)C4(C)C)C)C)C)O
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
