3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-4.8088 -1.1168 0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1105 -0.7801 -1.6505 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4257 -0.4993 0.2351 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7057 0.7220 -0.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3619 1.0287 0.3168 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7966 -0.4323 -0.5038 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7648 1.8215 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1047 1.0870 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5365 -1.7262 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4657 -0.2620 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9248 -0.0375 0.9844 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4032 2.0971 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6448 -0.3796 1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0911 -1.4789 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8293 2.3341 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5475 1.0081 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8122 -1.0127 -1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8384 -1.3005 1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8897 0.4800 2.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3538 -1.7324 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5726 0.7737 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1172 -0.5938 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4855 0.5083 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5651 1.4558 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6004 2.5502 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7624 2.3704 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7974 1.3727 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5797 1.3855 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5444 -2.0094 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9117 -2.5913 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1442 3.0470 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 1.7964 -1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1671 -1.2630 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7067 -0.3073 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2447 0.4960 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4935 -2.3836 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8241 2.8118 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3298 3.0378 -0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6687 -2.0986 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7911 -0.8528 -2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0551 -0.5672 -2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3389 -2.1388 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7181 -1.0815 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6643 -0.9294 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 -0.2977 3.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8914 0.7669 2.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2471 1.3544 2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5467 -2.0314 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0338 -2.5824 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9707 1.5424 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 44 1 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 23 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 21 2 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,10S,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h7,12,15,17,22H,4-6,8-11H2,1-3H3/t15-,17+,18+,19+,20+/m1/s1
4.3 InChlKey
BFMZZSBHQOCQFQ-HTDHLNIYSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1CCC3C2=CCC4(C3CCC4(C)O)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3C2=CC[C@]4([C@H]3CC[C@]4(C)O)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
