3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 88 0 1 0 0 0 0 0999 V2000
-1.2813 1.9280 -1.3486 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 -3.0258 0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2671 1.4292 -1.7484 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0934 -0.9052 -1.5051 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0105 -1.4881 0.6869 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8775 -4.9816 -0.7702 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7251 -0.9013 -0.1012 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0082 0.5248 0.5269 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1844 -1.2595 0.1400 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5590 0.9120 0.6851 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5174 -0.1860 0.1094 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7026 -0.1379 -0.4719 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6500 -1.8998 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0342 1.6265 0.0201 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1522 -1.6063 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4488 1.2196 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3663 -2.5016 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9357 2.2585 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0263 0.1565 0.3092 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0549 -0.9485 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0670 -0.7763 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8893 -2.2601 -0.7359 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1368 -1.4868 1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7931 1.0713 2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4169 2.6342 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3547 1.5261 -0.3253 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9526 -0.9239 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2355 -0.1711 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3158 1.2913 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5171 -0.9281 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 -4.3845 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7410 1.7702 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 -5.0587 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7832 3.2029 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0188 4.3020 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0377 5.6636 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2651 4.3144 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6849 0.4194 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3941 -0.1962 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4742 -0.0063 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4037 -1.9013 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4632 -2.9248 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1924 2.5461 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5938 -2.3259 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6083 -1.8224 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6894 1.2054 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0153 2.0112 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0469 -2.5709 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0876 -3.4221 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6918 2.2187 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3472 3.0790 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2462 0.2114 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5151 -1.9038 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7217 -0.1475 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1828 -0.8380 -2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2388 -2.5136 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2098 -1.5688 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2162 -0.6827 2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3081 -2.4213 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 0.1415 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1404 1.8524 2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8155 1.3501 2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6444 2.8914 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5946 3.5411 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3885 1.8047 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7137 -1.1448 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8755 -1.8554 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9991 -0.6037 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6946 2.6607 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3418 1.3039 -2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9553 1.9005 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7414 1.4758 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3929 1.6338 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1815 1.1682 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9043 -4.7817 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3534 -4.7751 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2217 -6.1434 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9424 -1.3963 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5971 3.3343 1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8593 5.6190 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2625 6.3008 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0104 6.1417 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1527 3.3305 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2787 4.6706 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5534 4.9838 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 69 1 0 0 0 0
2 22 1 0 0 0 0
2 31 1 0 0 0 0
3 26 1 0 0 0 0
3 70 1 0 0 0 0
4 30 1 0 0 0 0
4 78 1 0 0 0 0
5 30 2 0 0 0 0
6 31 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 38 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 22 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 25 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 22 1 0 0 0 0
21 28 2 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 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 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 35 2 0 0 0 0
34 79 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
4.2 InChl
InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1
4.3 InChlKey
IECPWNUMDGFDKC-MZJAQBGESA-N
4.4 Canonical SMILES
CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)O)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)O)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
