3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
4.7923 -0.6053 -0.3062 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9181 3.0655 -0.2683 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9990 -0.6538 1.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3267 -0.3638 -0.2987 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4528 0.8431 0.1096 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0301 0.7630 -0.4515 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6532 -0.5296 0.0797 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6981 0.0624 0.3077 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6748 -1.6375 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3167 2.0483 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2116 -1.7885 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1050 -0.6701 -0.4772 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7668 1.5767 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8064 1.9868 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4742 -0.5348 -1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2101 1.8914 -0.6592 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9127 0.6086 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7893 -1.9113 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3375 -1.7279 -2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7933 -0.1386 1.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2890 -1.9245 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1662 0.6058 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8969 -0.6638 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8707 -0.3023 2.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3520 0.8564 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0682 0.7259 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7292 -0.4303 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2206 -2.5587 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 -1.5812 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0800 2.9181 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1772 2.3439 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1723 -2.0493 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2081 -2.6457 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0461 -0.8176 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3642 1.7666 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2310 2.1566 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3280 2.9055 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8630 2.0924 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5029 -0.6710 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9073 0.3551 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1492 1.9039 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5949 -1.9465 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3651 -2.8253 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2702 -1.4037 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8332 -2.3500 -2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6072 -2.3962 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6137 -0.1743 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7293 -2.7847 0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5340 -1.9969 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7270 1.5168 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4447 3.8319 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9384 -0.4477 4.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 47 1 0 0 0 0
2 16 1 0 0 0 0
2 51 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 22 2 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 24 3 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-6,17-dihydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H28O3/c1-3-20-9-7-15-14-6-5-13(22)11-17(14)19(23)12-16(15)18(20)8-10-21(20,24)4-2/h2,11,14-16,18-19,23-24H,3,5-10,12H2,1H3/t14-,15-,16-,18+,19+,20+,21+/m1/s1
4.3 InChlKey
LUDPEOWAWHAHEP-QMSJUBBCSA-N
4.4 Canonical SMILES
CCC12CCC3C4CCC(=O)C=C4C(CC3C1CCC2(C#C)O)O
4.5 lsomeric SMILES
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4[C@H](C[C@H]3[C@@H]1CC[C@]2(C#C)O)O
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
