3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
7.1499 0.2336 1.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5453 -2.0424 1.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3998 0.6768 -0.7460 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5820 -0.6290 -0.7996 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9180 -0.3963 -1.0070 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4680 0.5017 0.1392 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8183 0.0750 -0.5968 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9101 1.4780 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0085 0.8039 -0.0510 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3386 -1.4897 -1.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 1.7665 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8160 -1.1165 -1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6758 -1.7318 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9873 1.0242 -0.8174 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2916 1.5415 -2.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7697 -0.4691 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5721 1.3349 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1539 -1.5866 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2422 1.8632 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2766 -0.4344 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0968 1.4165 1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3236 0.2635 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7351 0.0723 1.0274 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8953 2.2064 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4924 -0.4362 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8368 -1.1878 0.8291 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0866 -0.3190 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8872 -1.8262 2.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8751 -0.8956 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3880 -1.1218 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1937 0.9538 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1615 -0.5294 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 -1.1393 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0781 0.1002 -1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3714 -0.0965 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8694 -0.3359 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1090 0.9257 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4033 2.4453 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0380 -1.2617 -2.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1690 -2.5585 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9048 2.2505 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7617 2.5021 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2746 -0.8610 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3700 -1.9660 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4802 -2.2288 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3108 -2.4047 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9700 1.4269 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7093 1.0393 -2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2576 1.7949 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8216 2.4923 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1681 2.3310 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2391 0.6820 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7451 -2.4654 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8524 2.8439 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3054 2.0123 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7658 1.5787 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6927 -1.4279 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6865 0.2062 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4689 2.1913 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4131 1.7353 2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1271 0.9913 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4269 -0.4743 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4620 -0.6466 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6111 1.9006 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2116 2.9762 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8694 2.7041 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7024 -1.1805 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3867 0.2909 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8249 -2.0128 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0219 -0.0129 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7563 -2.4806 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9197 -1.0701 3.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9998 -2.4459 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3233 -2.0561 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2282 -0.5466 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6292 -1.3635 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3005 0.7246 2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0704 1.5385 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3195 1.5989 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7516 0.1190 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9513 -0.0320 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7366 -1.4376 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 29 1 0 0 0 0
2 29 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 34 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 35 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 36 1 0 0 0 0
8 11 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 12 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 43 1 0 0 0 0
12 44 1 0 0 0 0
13 18 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 23 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 23 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 25 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 26 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 69 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 32 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
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C30H50O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h10,19-21,24-28H,8-9,11-18H2,1-7H3/t20-,21-,24+,25+,26-,27+,28+,29+,30-/m1/s1
4.3 InChlKey
JOBAYBRAHVTSSW-NTUCOQBPSA-N
4.4 Canonical SMILES
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C
4.5 lsomeric SMILES
C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)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
