3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
-8.4674 0.1994 0.2097 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2212 -0.4896 -0.1230 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4699 0.7487 0.4857 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7369 -0.4263 0.4388 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2161 -0.3825 -0.1198 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6521 -0.2932 0.4355 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9298 0.8410 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4928 -1.7394 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9858 -1.7341 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7873 1.0388 0.1752 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5160 1.8827 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9026 1.2243 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0914 -1.4319 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9805 2.1264 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 -0.4935 -1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5033 1.9621 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7487 -1.1356 -0.2012 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2861 1.1727 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2502 -0.6889 -1.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5828 -1.3001 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1012 0.1047 0.5995 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4511 -2.6281 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0881 -0.8077 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1286 -0.3198 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4686 0.0173 0.3380 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5572 -0.9134 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7866 1.4999 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2864 -2.3903 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9189 2.0675 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9448 2.2889 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4671 0.6400 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8071 -0.4352 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6305 -0.5124 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3968 -1.7907 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0822 -2.6687 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0658 -1.9268 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 -2.5868 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6750 1.2186 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4106 2.7110 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3786 2.2908 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4917 1.4715 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4467 1.6079 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9533 -1.3260 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7710 -2.4492 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2769 3.1069 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1999 2.1393 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7952 -0.3534 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8302 0.3043 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5847 -1.4411 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9014 2.8423 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8079 -0.9255 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6434 2.1637 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4799 1.1276 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2169 -0.4497 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4895 -0.1266 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0770 -1.7525 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7847 -1.5713 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1481 -2.0254 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0613 0.2911 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3617 -3.2205 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0818 -2.8740 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7472 -2.9824 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1934 -0.9744 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5179 0.0349 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0201 -0.1688 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4137 -0.2041 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5250 -0.6526 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6619 -0.7655 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1383 -2.9898 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1421 -2.5826 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4032 -2.7441 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7069 1.5517 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9797 1.9755 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1802 3.1315 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8523 1.8984 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1701 3.3454 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 64 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 20 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 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 50 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 24 2 0 0 0 0
23 63 1 0 0 0 0
24 25 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 66 1 0 0 0 0
26 28 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,20-23,25-27,30H,2,7,10,12-18H2,1,3-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1
4.3 InChlKey
IMWBKGMKWXIXEQ-FXIAWGAOSA-N
4.4 Canonical SMILES
CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(=C)C
4.5 lsomeric SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)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
