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
-3.8783 1.0141 -2.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3550 -1.9743 -0.9326 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7545 0.7194 0.8400 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4330 1.7614 0.5656 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3965 0.3417 -0.5606 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4627 1.1102 -0.3953 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7529 -0.4852 -0.5311 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7516 0.2122 0.4638 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8561 1.3401 1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6651 2.0619 -0.3787 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3353 -0.1912 -1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3785 2.1069 1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8574 0.7624 -1.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1221 0.4852 1.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6897 2.5824 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2108 -0.5343 1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3851 -0.4336 -1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1699 -0.4600 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 3.1282 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9724 1.3907 -0.7797 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5312 -1.9798 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9095 -0.4270 -2.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5344 -1.0642 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2373 0.6143 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2915 -1.5476 1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2062 0.1237 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1298 2.3880 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5366 -0.5926 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7134 -1.7634 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3901 -3.0500 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5928 -4.1778 1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7887 -3.4618 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7187 1.2986 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7493 0.1660 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9216 1.2118 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4606 1.5287 2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1739 2.3113 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4749 2.8938 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0460 -1.1639 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7853 -0.3539 -2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9669 2.8669 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6243 1.2354 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5342 1.6651 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5789 0.2629 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8365 1.0315 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9086 -0.4466 2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5465 2.2715 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7170 3.6792 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4826 -1.1299 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9966 -1.2167 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2915 -0.2662 2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0515 0.4635 -2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0128 -1.2768 -2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6998 3.8213 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6839 3.6552 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7242 3.0299 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6722 -2.3941 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3871 -2.5928 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3857 -2.1687 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2855 0.6005 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2517 -0.9472 -2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2337 1.4080 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2450 0.1817 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0766 1.0803 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5944 -2.3734 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1223 -1.1440 2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2963 -1.9880 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4495 -0.6356 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1430 0.3429 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0255 2.0161 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3935 2.6094 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8806 3.3316 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6529 0.0712 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6280 -0.8842 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3760 0.0867 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1385 -1.5160 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 -4.6426 1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0507 -3.8296 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2499 -4.9397 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4551 -2.6325 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5120 -4.0513 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9051 -4.0860 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 73 1 0 0 0 0
2 23 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 33 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 21 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
8 35 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 41 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
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 22 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 25 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 26 1 0 0 0 0
20 27 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 23 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 28 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 29 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
29 30 2 0 0 0 0
29 76 1 0 0 0 0
30 31 1 0 0 0 0
30 32 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
(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-24,32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,27+,28-,29-,30+/m1/s1
4.3 InChlKey
NJICGAVMYWKCMW-GWJXCKMPSA-N
4.4 Canonical SMILES
CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(=O)C4(C)C)C)C)C)O)C
4.5 lsomeric SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)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
