3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
-3.2818 1.5342 2.0681 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9167 -0.1629 0.8603 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0470 3.1318 -0.1421 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4703 -6.3894 1.1452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6094 1.1409 -0.3647 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8843 -0.2098 -1.0532 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0626 1.7098 -0.2570 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6082 -0.9799 -1.4104 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8905 0.8376 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8435 0.1580 -2.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7053 1.2963 -1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3949 -0.0377 0.8195 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2323 -1.2349 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7486 2.1159 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9647 -2.2664 -2.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8976 1.1856 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8060 -2.4463 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2345 -3.1963 -2.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6749 0.7795 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6703 -3.5568 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7004 -2.7883 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2539 1.7021 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5629 0.4556 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9537 1.8479 1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9085 -4.8371 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -4.1173 1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2721 3.0742 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 -5.2114 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0080 2.2688 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7293 1.2004 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1201 2.5926 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5783 3.7108 -1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2005 4.5734 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3797 2.1189 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4329 -0.8754 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0085 -0.3773 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5565 0.2409 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7156 1.7674 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4629 -0.6932 -2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3028 0.5023 -3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7299 2.1338 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7389 0.9495 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5081 -0.4527 1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2575 2.4344 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 1.6856 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5167 3.0226 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2957 -2.0152 -3.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8015 -2.7861 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0614 -2.7076 -2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0364 -4.0867 -2.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9185 3.4748 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7346 -2.8526 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7078 -2.0287 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3915 -0.3590 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2929 2.1037 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8115 -5.6440 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3207 -4.0554 2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0446 -4.3872 2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1347 2.7069 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4143 0.9372 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3307 3.4167 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6119 3.7249 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8610 3.6201 -2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2317 5.0572 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9792 5.1697 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3783 2.4889 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
3 7 1 0 0 0 0
3 51 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 35 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 43 1 0 0 0 0
13 17 2 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 25 2 0 0 0 0
21 26 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 34 3 0 0 0 0
23 30 1 0 0 0 0
23 54 1 0 0 0 0
24 31 2 0 0 0 0
24 55 1 0 0 0 0
25 28 1 0 0 0 0
25 56 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 29 1 0 0 0 0
27 32 1 0 0 0 0
27 33 1 0 0 0 0
27 59 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
32 33 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,11R,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C30H32F2O2/c1-3-30(31,32)29(34)15-14-26-24-12-10-21-16-22(33)11-13-23(21)27(24)25(17-28(26,29)2)20-8-6-19(7-9-20)18-4-5-18/h1,6-9,16,18,24-26,34H,4-5,10-15,17H2,2H3/t24-,25+,26-,28-,29-/m0/s1
4.3 InChlKey
OWPPSPZDYGHPAN-GCNJZUOMSA-N
4.4 Canonical SMILES
CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C(C#C)(F)F)O)C5=CC=C(C=C5)C6CC6
4.5 lsomeric SMILES
C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C(C#C)(F)F)O)C5=CC=C(C=C5)C6CC6
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
