3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-1.3721 -2.8845 1.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4564 -3.7310 -0.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2052 2.6606 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3959 1.8872 -1.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0239 2.2901 0.4826 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4336 2.5910 -1.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5858 -0.5123 0.0785 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4888 -1.2720 -0.7280 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5819 0.9327 0.4241 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6264 -0.1578 -0.0477 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8661 -0.8737 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1540 0.4405 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9019 -1.1532 -0.4366 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4376 0.9753 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2514 -1.5173 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1527 0.1802 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8781 -1.9736 0.0557 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0790 -2.6894 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9901 2.2516 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5844 -2.6600 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0067 1.4473 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4666 -0.7255 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4429 -0.9956 -2.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5328 1.1674 1.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4326 2.6720 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3998 1.5952 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1462 -0.8096 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9695 -0.7996 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7313 0.0943 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8961 0.3929 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5220 -1.5435 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2138 0.7548 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8676 1.9655 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4632 -0.2498 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0640 -0.8657 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7592 1.2243 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0515 1.5624 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9704 -2.2956 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2808 -1.4908 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 -2.5210 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8220 2.1473 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3814 3.0945 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 -3.2141 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0817 -3.1632 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5295 -1.7798 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5208 -0.3536 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2468 -0.1769 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3755 -1.2576 -2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2199 0.0487 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3396 -1.6048 -2.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7668 1.9101 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2813 0.2575 2.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 1.5544 2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6448 3.5702 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6147 2.9286 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0328 -0.5310 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6164 -0.7864 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9166 -1.8292 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3545 0.8724 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8201 0.2301 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5375 -0.8782 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 -3.6277 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2378 1.2679 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1107 0.2162 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4263 -1.3031 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9716 -2.3778 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0307 0.9883 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9197 -0.0804 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4540 3.0747 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 62 1 0 0 0 0
2 18 2 0 0 0 0
3 21 2 0 0 0 0
4 26 2 0 0 0 0
5 33 1 0 0 0 0
5 69 1 0 0 0 0
6 33 2 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 24 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 34 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 21 1 0 0 0 0
13 20 1 0 0 0 0
13 27 1 0 0 0 0
13 35 1 0 0 0 0
14 21 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 26 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
19 25 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
27 30 1 0 0 0 0
27 31 2 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 32 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 33 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoic acid
4.2 InChl
InChI=1S/C27H36O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h15-16,18,28H,1,7-13H2,2-6H3,(H,32,33)/t15-,16+,18?,25+,26-,27+/m1/s1
4.3 InChlKey
APMICFQMLNFXRZ-RUGOWIIJSA-N
4.4 Canonical SMILES
CC1(C2CC(C3=C(C2(CCC1=O)C)C(=O)CC4(C3(C(=O)CC4C(=C)CCC(=O)O)C)C)O)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)C(C1C[C@@H](C3=C2C(=O)C[C@]4([C@]3(C(=O)C[C@@H]4C(=C)CCC(=O)O)C)C)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
