3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
4.6861 -0.9911 -0.8570 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1534 -0.2705 1.4158 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5561 0.7144 -0.0228 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2793 -0.5452 -0.5564 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0741 0.7498 -0.4111 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6384 -0.4907 0.2117 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7407 -0.2408 -0.1062 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5967 -1.7831 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 1.8590 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6540 2.0571 -0.0429 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0776 -1.8010 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8884 1.2742 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1487 -0.4669 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2393 -0.6861 -2.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0838 1.9912 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 0.6706 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9088 -1.7582 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6721 2.3742 1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2940 0.7405 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9807 -0.4978 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3542 -1.7508 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0570 -0.4426 0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1760 -0.7062 2.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5940 0.6968 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0035 0.6713 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5259 -0.4390 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7331 -1.8081 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0488 -2.7037 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3652 2.7322 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 2.1834 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1475 2.8957 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1186 -2.0087 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3328 -2.6488 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3970 1.4429 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4818 1.7932 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7236 0.1523 -2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7563 -1.5992 -2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2241 -0.7523 -2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0484 2.1768 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 2.8079 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4120 -2.5925 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8958 -1.9778 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1664 3.3361 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2113 1.6204 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3414 2.4562 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6740 1.6617 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4906 0.8004 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4945 -1.9352 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3622 -1.9104 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8881 -2.5936 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0787 -0.4521 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3482 -0.8911 3.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6395 -1.0342 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 48 1 0 0 0 0
2 22 1 0 0 0 0
2 53 1 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 24 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 14 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 11 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 18 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 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 23 3 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,7R,8R,9S,13S,14S,17R)-17-ethynyl-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C21H30O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,15,17-19,22-23H,5-12H2,2-3H3/t13-,15-,17-,18+,19-,20+,21+/m1/s1
4.3 InChlKey
YLEUWNOTNJZCBN-CZTKNSHGSA-N
4.4 Canonical SMILES
CC1CC2=C(CCC(C2)O)C3C1C4CCC(C4(CC3)C)(C#C)O
4.5 lsomeric SMILES
C[C@@H]1CC2=C(CC[C@H](C2)O)[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)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
