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
5.4255 3.4334 0.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1250 -1.6305 -0.7141 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5358 -1.9722 0.6527 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8990 -1.4846 -0.1735 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0282 -0.4251 -0.3361 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0583 -0.4164 -0.2795 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8055 -1.1521 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9136 -1.2357 -1.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2762 -1.8857 -1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6113 -1.7857 1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5663 -0.7517 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4508 0.0459 1.1596 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9354 -2.8459 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6515 0.8305 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1330 -0.0805 -1.3265 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2408 0.5725 1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9845 -0.2147 1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2779 -1.1072 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5550 1.1136 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7132 1.9286 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2092 2.2683 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5361 0.5928 -2.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2214 0.7048 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5013 0.3416 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5215 1.1995 0.2756 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0873 0.5198 1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6629 1.6081 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0354 0.2203 2.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8591 -0.7630 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1723 2.3715 -1.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8427 -3.0269 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3688 -2.4017 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3913 0.4639 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0543 -0.1502 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5751 -1.5346 -2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1484 -2.9768 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9436 -1.6625 -2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2861 -1.5168 2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 -2.7369 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5623 -1.2050 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6162 0.1438 1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8390 -0.8282 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3484 -2.6770 -2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2953 -3.7329 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7678 -3.0966 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7229 1.2577 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4380 0.5504 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6208 -0.9965 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0172 1.6144 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5025 0.5724 3.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1874 0.0351 2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5839 -1.9940 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1525 -0.4549 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0536 -1.4290 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5140 0.6987 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7021 1.5011 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2865 2.8317 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5748 1.6348 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8454 1.4005 -2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0232 -0.1207 -3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3345 1.0372 -3.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9065 1.6717 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8344 -0.6120 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0323 2.1280 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8024 1.2219 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2105 0.7309 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3814 2.2368 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4362 1.1106 2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5173 -0.0927 3.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3619 -0.5835 2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7199 -0.5726 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2571 -1.2098 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2257 -1.5188 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5847 3.2476 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0272 2.7206 -2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5594 1.7430 -2.5612 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
(5R,9S,10S,13R,14S,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-NZTKQWRVSA-N
4.4 Canonical 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
4.5 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
