3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
-4.3259 -2.5916 1.2439 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6640 1.3144 -0.2626 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3490 0.0623 0.0277 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6413 -0.8889 -0.6774 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9976 -0.9705 0.0321 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6373 0.4653 0.0603 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5811 -0.1405 -0.8879 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2527 1.4729 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0565 0.4586 0.7441 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1693 -2.1662 -0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 1.5157 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 -1.6661 -1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9283 -1.9880 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9099 0.3921 -0.3715 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6718 -0.3292 1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8869 -0.6032 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3364 -2.0104 -0.0531 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7638 1.8515 0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9540 0.1345 2.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0340 0.0767 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4180 2.1488 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9758 -0.3024 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7994 1.8934 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4644 1.0883 -0.9967 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4264 0.6356 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0942 0.0883 0.2432 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4494 0.7982 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2184 -1.4542 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2894 2.3173 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5613 0.4922 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7975 -2.0949 1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8407 -0.4961 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8370 -1.3238 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7914 0.7546 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3725 0.3421 -1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3367 1.8219 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3461 2.2124 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2035 -2.7600 -1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1439 -2.8021 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5515 1.3878 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0432 2.5253 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9034 -1.8836 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2974 -2.1896 -0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9987 -1.7495 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4877 -2.9891 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1743 -0.1109 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1652 -1.3037 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3310 0.4015 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2223 -0.3851 2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9666 -2.6574 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5474 1.8980 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0756 2.6622 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9430 -0.0831 2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5462 0.9842 2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3120 -0.7203 2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1115 -1.0010 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7488 0.5021 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6502 2.1817 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8877 3.1387 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5080 -1.0938 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7766 2.3559 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3140 2.4346 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2788 2.0837 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7215 1.1830 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3842 1.7269 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0745 0.3880 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9364 -3.4791 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4239 0.3213 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4862 1.1442 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7894 0.4388 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2230 -1.8914 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8081 -1.7576 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4527 2.5632 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1273 2.8085 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1951 2.7537 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4907 0.9928 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3050 0.8401 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7769 -0.5786 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2506 -1.7752 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7248 -3.1852 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8544 -1.8457 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 67 1 0 0 0 0
2 24 1 0 0 0 0
2 69 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 17 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 20 1 0 0 0 0
14 23 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
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 22 2 0 0 0 0
17 50 1 0 0 0 0
18 21 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
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 25 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 24 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
25 26 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 70 1 0 0 0 0
28 31 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
4.2 InChl
InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-25,27,30-31H,7-15,17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,27-,28-,29-/m1/s1
4.3 InChlKey
OOUCIUZOGLWLAN-NDDUEHJASA-N
4.4 Canonical SMILES
CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4=CC(CCC34C)O)O)C)C(C)C
4.5 lsomeric SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C[C@H](CC[C@]34C)O)O)C)C(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
