3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
6.6613 -0.1481 1.1124 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4405 -2.8901 -0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2092 -1.8503 -1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4312 -0.6284 0.3088 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0238 -0.0423 0.7711 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1593 0.5395 -0.4833 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6991 0.3821 -0.6779 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7708 0.5171 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2788 0.0755 0.7166 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2891 -1.1320 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3004 0.6081 -0.4619 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9800 -0.5982 0.2290 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8456 -1.1429 1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3835 0.9065 -1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8031 -1.2470 1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3507 -0.8693 1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4447 1.7077 -0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2142 -1.8797 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1063 0.9329 -1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1222 1.1507 1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7703 1.9716 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5080 -0.4023 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1160 -0.6372 -1.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7387 0.3750 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3039 2.1408 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9005 1.4694 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9216 0.9555 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8155 -1.8330 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8927 2.2511 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6383 3.4455 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3639 -4.1284 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0808 1.4256 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9618 0.8557 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9174 -2.1023 1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1792 -0.4587 2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 0.5956 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4491 -1.2843 2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7426 -2.1147 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5914 0.2006 -2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7080 1.8936 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3159 -1.4672 2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0273 -2.0851 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5258 -0.0243 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8234 -1.7316 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0186 2.5413 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3982 1.9838 -2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1408 -2.2571 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8108 -2.7308 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5377 -1.6948 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6706 1.3153 -2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3335 2.7805 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3829 2.1154 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8198 1.3824 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8259 0.9495 2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 2.0759 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9815 -0.5364 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9484 -1.1777 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1942 -0.6236 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8981 -1.6708 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6414 -0.4129 -2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3274 2.3696 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5299 1.1109 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0167 1.0280 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6300 1.0047 1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7052 1.3603 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9786 2.3959 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4640 3.1056 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7215 3.5992 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2464 3.4288 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2052 4.3151 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8976 -4.8873 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 -4.4383 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8423 -4.0311 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 28 1 0 0 0 0
2 31 1 0 0 0 0
3 28 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 19 2 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
9 33 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 21 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 26 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 25 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 27 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3aR,5aR,5bS,7aS,11aS,13aR,13bR)-5a,5b,10,10,13b-pentamethyl-3-oxo-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate
4.2 InChl
InChI=1S/C28H42O3/c1-24(2)13-15-28(23(30)31-6)16-14-26(4)18(20(28)17-24)7-8-22-25(3)11-10-21(29)19(25)9-12-27(22,26)5/h7,19-20,22H,8-17H2,1-6H3/t19-,20-,22+,25-,26+,27+,28-/m0/s1
4.3 InChlKey
FDAJEJPIKYXZFX-WSVQCUFFSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC5=O)C)C)C2C1)C)C(=O)OC)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)[C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)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
