3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
-2.0011 -3.0065 -0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3422 0.1123 -0.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3450 0.6065 0.2309 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3891 -0.6835 -0.2023 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8375 -0.7420 0.3026 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6146 0.5090 -0.2028 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7433 0.3180 -0.3653 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3835 1.7964 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5906 -1.7859 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1033 0.5192 0.3207 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8555 1.8416 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9828 -1.1680 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4239 0.7985 1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8789 1.2223 0.0921 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7474 -0.8556 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5710 -1.9813 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8971 1.5946 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1737 0.8517 1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0524 -1.9717 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2548 -0.9318 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4130 1.5234 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9396 0.1344 -0.6484 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5889 2.6814 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1821 0.7862 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2503 0.3833 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5598 -0.0486 -0.4546 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9172 -1.5322 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6543 0.9583 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8932 -2.5469 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1474 -1.7559 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4180 2.3727 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4360 -0.7114 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8438 -0.8005 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6718 0.4019 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 0.3843 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3388 1.7318 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0494 2.7578 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4738 -2.6926 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 -2.0666 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9008 2.1307 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3433 2.6485 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5904 -1.2975 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 -1.6758 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8657 1.7667 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5591 0.7713 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0282 0.0276 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9906 1.1656 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6760 1.4903 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5707 2.6017 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8336 1.8714 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1948 0.7854 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5637 0.1674 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5460 -2.9227 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6318 -1.9174 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5559 -0.8269 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6971 1.8022 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8953 2.2663 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7867 -0.0752 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9404 3.1549 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5141 3.2718 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1563 2.7883 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2389 0.8043 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1913 0.3790 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4861 0.2888 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4653 0.0197 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8660 -1.7489 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7496 1.0018 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6201 0.6113 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2597 -3.5700 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7092 -2.3981 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9375 -2.4622 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9460 -1.1186 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4542 -2.7924 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2419 -1.5794 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2952 2.3820 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5317 2.8265 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2752 3.0076 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 22 1 0 0 0 0
2 64 1 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 13 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 33 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 18 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
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 47 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 22 1 0 0 0 0
21 56 1 0 0 0 0
21 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 25 2 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 65 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 66 1 0 0 0 0
28 31 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 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-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
4.2 InChl
InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-25,27,30H,7,10-16H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1
4.3 InChlKey
UKMCCFHULJHJNS-RVFLFKIDSA-N
4.4 Canonical SMILES
CCC(C=CC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)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]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)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
