3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-1.2734 -3.0202 -0.5980 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6011 0.1018 -0.1727 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4208 -0.7575 -0.9602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1058 0.5983 0.0654 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3527 -0.6938 -0.3266 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0709 -0.7489 0.2446 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8704 0.4988 -0.2327 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4754 0.3062 -0.5922 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3492 1.7848 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3339 0.5125 0.3576 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3502 -1.7944 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1018 1.8328 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7307 -1.1777 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2545 0.7991 1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6306 1.2130 -0.1924 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9872 -0.8633 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8264 -1.9916 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1633 1.5836 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3359 0.8539 1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3048 -1.9812 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4886 -0.9387 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6699 1.5135 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2110 0.1227 -0.4807 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5669 2.5392 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9525 0.5297 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8449 0.2595 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1337 -0.4106 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0706 -0.6716 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2551 -0.7275 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0281 -0.8013 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9773 0.3849 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3545 0.3538 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3486 1.7204 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8171 2.7364 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2063 -2.7036 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2684 -2.0698 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0978 2.1260 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6142 2.6377 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3595 -1.3138 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 -1.6948 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9110 0.0547 2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2978 0.7400 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6669 1.7884 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5951 1.4495 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9907 1.4734 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8244 2.5922 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9865 1.8746 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6996 0.1728 2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3383 0.7902 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8055 -2.9331 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8763 -1.9272 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7457 -0.8256 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9102 1.7951 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1809 2.2533 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1020 -0.0874 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7892 3.1956 -0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3922 2.3914 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5091 3.0913 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1643 0.2655 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9326 -0.7894 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6547 0.5169 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0031 -1.7234 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8271 -0.0439 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0925 -0.4343 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 23 1 0 0 0 0
2 60 1 0 0 0 0
3 27 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 30 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 44 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 26 2 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-5-oxohex-3-en-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
4.2 InChl
InChI=1S/C25H36O3/c1-15(5-6-16(2)26)19-7-8-20-23-21(10-12-25(19,20)4)24(3)11-9-18(27)13-17(24)14-22(23)28/h5-6,14-15,18-21,23,27H,7-13H2,1-4H3/b6-5+/t15-,18+,19-,20+,21+,23+,24+,25-/m1/s1
4.3 InChlKey
FJCAAPRGPRYXPA-PTZSGJRDSA-N
4.4 Canonical SMILES
C[C@H](/C=C/C(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C
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
