3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
-8.1417 -0.3032 -0.6056 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2818 0.6325 -0.0466 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4334 -0.5075 -0.8016 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7148 0.5436 -0.3407 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6563 0.5979 -0.7589 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1345 0.3424 0.3301 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8483 -0.7239 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5129 1.9265 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 1.7938 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6051 -1.6338 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9574 -0.9087 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6960 -1.0314 -0.1520 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4213 0.3638 1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1027 1.4572 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7876 1.3606 -0.0842 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7894 -2.1918 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3444 -1.9333 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0385 0.3924 1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1451 -1.2934 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5484 1.2472 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0316 -0.1295 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6860 2.8588 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1254 0.8355 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0380 0.2930 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3791 -0.2374 -0.1887 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5484 -1.7629 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4896 0.6324 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5365 -2.0818 1.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5208 -2.6427 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4112 2.1038 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5395 -0.2079 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8887 0.7421 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5286 0.9906 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5205 2.1790 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0664 2.7746 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5063 2.7011 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9418 1.7882 1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4522 -2.3283 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5754 -2.2178 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6070 -1.2931 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4331 -1.1196 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6949 -1.0105 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5316 0.0841 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7742 1.2573 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1229 -0.4476 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0792 1.5008 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7709 2.4392 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7493 1.2400 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8995 -2.4019 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0977 -3.1005 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7032 -2.8095 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2170 -0.2229 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8755 1.4154 2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9539 0.0435 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2386 -1.4631 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5201 -2.1904 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6626 1.3629 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1877 1.9939 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9002 3.3340 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6174 3.3718 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4992 3.0593 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3438 0.9075 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8200 0.2365 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4510 -0.1041 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5368 -2.0477 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4649 0.2434 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4650 0.5681 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5797 -1.8339 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3337 -1.5586 2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7044 -3.1536 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5214 -2.5287 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7959 -3.6997 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4730 -2.3940 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3961 2.2271 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5233 2.5881 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2863 2.6367 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 31 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 33 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 20 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 24 2 0 0 0 0
23 62 1 0 0 0 0
24 25 1 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 64 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 65 1 0 0 0 0
27 30 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-22,25-27H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,25-,26+,27+,28+,29-/m1/s1
4.3 InChlKey
DZUAZCZFSVNHEF-FNTXSUCCSA-N
4.4 Canonical SMILES
CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C)C(C)C
4.5 lsomeric SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)C(C)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
