3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
6.0165 0.9224 1.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7676 -0.1208 -0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6935 0.4393 0.6606 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1330 -0.7626 -0.1331 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6187 -0.9164 0.0267 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2201 0.2614 0.4004 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9209 0.3683 -0.5126 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0335 1.7197 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0368 -1.9193 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4945 1.6427 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4167 -1.2718 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0713 -2.1318 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4180 0.3609 2.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5991 0.2373 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4091 -2.3148 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2095 -1.0361 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6538 0.7134 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4295 1.3713 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6116 -1.1411 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8210 1.2524 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4126 -0.0032 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0064 1.0806 -2.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4619 0.4867 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3010 -0.5615 1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5047 1.4639 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5467 -0.7146 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6596 0.5736 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 -0.6004 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3736 -1.0509 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1605 0.4514 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3192 1.8940 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3741 2.5968 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0927 -2.6911 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6777 -2.3984 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1412 1.7082 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1173 2.5398 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7847 -1.5504 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1493 -1.6576 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6077 -3.0461 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2066 -1.9976 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3529 0.3275 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8736 -0.5194 2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8271 1.2417 2.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5071 -2.7372 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8317 -3.0423 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9379 0.6320 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0119 2.3722 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0803 -2.1227 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4281 2.1529 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3184 1.4064 -2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7778 0.9725 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5950 -0.1971 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7818 -1.5174 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1379 2.0835 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8443 2.1212 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4379 -0.8873 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4408 -1.5730 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5681 0.3444 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6256 1.0670 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 46 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 28 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 29 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
17 22 3 0 0 0 0
18 20 2 0 0 0 0
18 47 1 0 0 0 0
19 21 2 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
4.2 InChl
InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1
4.3 InChlKey
PWZUUYSISTUNDW-VAFBSOEGSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC5CCCC5
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC5CCCC5
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
