3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
6.0743 1.5385 1.3657 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3216 1.0289 -1.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0533 -1.1308 0.2034 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3214 -0.0649 1.0425 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2021 -0.2242 1.0289 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7205 -0.1596 -0.4350 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5159 -0.7122 0.4909 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6083 -0.9531 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2896 -0.3601 -0.5025 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0516 -0.0938 2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9185 -1.0808 -1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5144 -0.3931 2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8695 0.8740 1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5985 -1.7065 0.0962 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7883 -2.5862 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0087 0.4572 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7713 0.1271 -1.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3388 1.0067 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6696 -1.8492 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5190 0.6053 0.4355 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2866 0.2132 -2.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0213 -1.1931 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9029 1.0875 -0.9648 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4906 -2.0350 -1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4096 0.1410 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8039 0.6336 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2210 1.9365 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1899 1.8113 -2.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3049 3.0816 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5353 0.9241 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4705 -1.1897 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5151 0.8670 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6857 0.2328 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9147 0.0317 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0411 -1.6933 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9655 0.8577 2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6578 -0.8789 3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1898 -2.1287 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 -0.8484 -2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 -1.2315 2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1552 0.4701 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7096 0.6593 2.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4063 1.8486 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4814 -2.6425 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2591 -3.3132 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2768 -2.8329 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1691 -2.7807 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3554 1.1228 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3913 -0.5347 -2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8663 1.5954 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3218 -2.4638 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7524 -2.0013 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2464 -2.2631 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0059 -0.3551 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7303 -0.7900 -2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5403 0.6208 -3.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7494 -1.9575 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1357 -1.0954 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6113 2.1354 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3135 -1.1462 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4220 -2.4897 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7213 -2.7841 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6813 0.9046 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3524 0.0206 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0841 1.1106 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6022 0.1085 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8444 0.7767 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5383 -0.1460 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2464 2.1731 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1717 1.7311 -2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6440 2.6961 -2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7593 0.9366 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2851 2.9727 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6898 4.0364 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2592 3.1525 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 65 1 0 0 0 0
2 23 1 0 0 0 0
2 66 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 30 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 18 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 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
21 23 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 25 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
28 70 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
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
4.2 InChl
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25+,26-,27-/m1/s1
4.3 InChlKey
CZDKQKOAHAICSF-GFYXKKFXSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@H]4O)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
