3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
7.8596 0.6518 -1.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5881 -0.6701 0.6134 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0451 0.7319 0.5152 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0865 -0.2870 0.5396 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2060 -0.2638 -0.4412 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0914 -1.4874 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7703 1.5590 1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 0.7033 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1915 0.9758 1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7751 -0.4633 -0.2238 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4398 -1.6142 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0815 -1.3698 0.9326 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2529 -1.3985 1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4297 0.7711 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4093 -0.7455 -1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2865 1.5642 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0793 -1.6477 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5474 -0.8987 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7106 1.6713 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9286 0.9150 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9350 -0.6903 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8755 -2.6125 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4357 0.6525 -1.1136 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9473 -0.4950 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4000 -0.0654 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6596 1.3829 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3720 -0.9494 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1392 1.6519 -2.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0879 2.4281 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1976 1.1485 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2814 0.0242 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0742 0.2437 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4016 -1.0129 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4781 -2.5053 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7603 2.6253 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3893 1.4553 2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5590 0.7500 2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8798 1.7016 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6975 -2.2953 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7557 -2.1135 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9306 -1.6630 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5859 -2.4405 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8226 -1.4138 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7229 -0.9219 2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0448 -0.0068 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0866 -1.7256 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8263 2.2913 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5121 -1.5624 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8373 -2.6111 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1385 -1.7046 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7184 -0.0561 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1940 -1.7086 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1886 2.5255 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2595 1.9137 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4104 0.2232 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3598 -1.5137 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3001 -0.8431 -2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0566 -3.2329 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7145 -2.3684 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7588 -3.2615 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1162 1.4585 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7991 -1.3264 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3024 0.3130 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1518 -0.0749 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7472 1.5374 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4175 -0.6640 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1503 -1.9751 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0459 1.6442 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4744 2.6361 -2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5197 0.9076 -3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4392 2.2441 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4080 3.4351 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9937 2.4177 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 64 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 30 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 32 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 16 2 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 24 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 23 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 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
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
24 25 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 27 2 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 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
4. 国际命名与标识
4.1 IUPAC Name
(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1
4.3 InChlKey
ZEPNVCGPJXYABB-LOIOQLKMSA-N
4.4 Canonical SMILES
CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)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
