3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
-2.6699 -2.2264 -0.1395 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7609 -0.8601 -2.3776 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6160 1.5953 1.5042 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4199 -3.5399 1.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3163 -0.0504 -0.9414 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3673 -0.5330 0.3557 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8631 -0.8125 0.1739 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7765 0.0756 -0.4281 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5679 0.5013 -0.2876 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3376 1.2797 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5416 -1.6586 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9609 -1.1684 0.4864 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1262 0.3307 -0.4645 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8608 1.1375 -1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4997 -1.3220 1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8459 0.2695 -1.4950 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2194 -1.0516 -2.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7128 -0.3410 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9928 -1.5659 1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7542 1.7424 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4769 -0.5417 -1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2739 0.2784 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5532 1.5229 -2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2625 1.7695 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8210 0.0828 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6309 1.2024 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5753 1.4224 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8304 -3.3648 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0382 1.3763 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5931 -4.3895 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4698 2.5155 1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7953 2.4265 2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2492 3.8970 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2874 0.2679 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 -1.5924 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7965 0.9515 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4269 1.2209 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1414 2.0458 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0372 1.6715 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2813 -2.6025 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4335 -1.8042 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5070 -0.8662 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0637 0.5493 -2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2675 2.1374 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0255 -2.2601 1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3365 -0.5992 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5784 -0.6240 -3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 -2.0018 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 -1.3239 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1485 -2.3910 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4087 -1.9005 2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5239 2.1391 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3088 2.4403 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5486 -0.7701 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9496 -1.5006 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2262 -0.0372 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5088 -0.6778 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9866 0.3344 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4616 1.8309 -2.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8322 1.3380 -3.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2484 2.3760 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7820 1.1999 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6114 2.8070 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1988 -0.4111 2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4119 -0.7333 -3.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9191 1.3510 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3700 2.3780 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6856 1.4036 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2322 0.4141 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7161 -5.2921 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5828 -4.0004 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0393 -4.6489 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5494 2.3979 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2090 3.1767 3.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7163 2.5981 2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9565 1.4414 3.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6966 3.9567 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7160 4.6699 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1859 4.1434 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 28 1 0 0 0 0
2 16 1 0 0 0 0
2 65 1 0 0 0 0
3 26 2 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 25 2 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 24 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 27 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 26 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
25 64 1 0 0 0 0
27 29 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8S,9S,10R,13S,14S,16S,17R)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
4.2 InChl
InChI=1S/C29H46O4/c1-18(2)8-7-13-29(6,32)26-25(33-19(3)30)17-24-22-10-9-20-16-21(31)11-14-27(20,4)23(22)12-15-28(24,26)5/h16,18,22-26,32H,7-15,17H2,1-6H3/t22-,23+,24+,25+,26+,27+,28+,29+/m1/s1
4.3 InChlKey
WDDRMCUVHMBDRI-QLMDCSLCSA-N
4.4 Canonical SMILES
CC(C)CCC[C@@](C)([C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OC(=O)C)O
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
