3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 94 0 1 0 0 0 0 0999 V2000
4.8393 0.6898 0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4156 -1.0574 1.4213 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8871 0.2279 -0.2399 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9747 -0.9833 0.0385 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5521 -0.8069 -0.5019 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9125 0.4664 0.1243 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2059 -0.3107 0.3663 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2876 1.4352 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5466 0.7147 -0.4327 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7994 -2.1755 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8425 1.7083 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2512 -1.7831 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6932 -2.0403 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4747 0.4588 0.0285 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0570 0.5567 -1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3470 -0.5948 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2643 1.7244 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7747 -1.8047 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5104 1.2931 -1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8436 -0.4840 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7661 1.8599 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7107 -0.4483 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4620 0.5052 0.3348 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5572 1.7307 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0431 0.2647 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2694 -0.6215 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6403 0.0137 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7051 -0.1644 0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7979 -0.9588 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8327 1.2597 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0756 0.1798 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1170 -0.5211 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5229 -0.2821 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9016 0.9455 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4749 -1.2833 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2323 1.1718 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8057 -1.0568 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1843 0.1707 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8810 -1.0967 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5878 -0.7013 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8108 0.2515 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1022 -0.3412 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3015 1.2757 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8454 2.3508 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6814 -2.3395 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5117 -3.1008 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4390 2.5143 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8717 2.0974 -0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6667 -2.4360 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8340 -1.9234 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8702 -2.3815 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9904 -2.8627 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4839 0.7626 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5911 -0.2283 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6133 1.4907 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1003 0.6960 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 2.7192 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1219 1.4149 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3971 -2.6963 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0854 2.3018 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5095 1.3772 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0802 0.6665 -2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3336 -1.4592 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0696 -0.1770 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 2.3348 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2045 2.5358 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6900 -1.3013 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7151 -0.8522 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3457 0.1280 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7296 2.4121 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4450 2.3207 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5953 1.4935 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0700 0.6386 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1224 1.1277 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1717 -1.5272 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2486 -0.9588 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6600 0.3218 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6843 -1.8473 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7564 -0.4916 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8402 -1.2873 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1277 2.0517 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7058 1.0296 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8385 1.6727 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1745 0.9880 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9549 -1.3401 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1997 1.7607 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1977 -2.2466 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5287 2.1290 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5473 -1.8362 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2207 0.3474 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 28 1 0 0 0 0
2 28 2 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 39 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 40 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 41 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 42 1 0 0 0 0
8 11 1 0 0 0 0
8 43 1 0 0 0 0
8 44 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 45 1 0 0 0 0
10 46 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 18 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 53 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
15 56 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 57 1 0 0 0 0
17 58 1 0 0 0 0
18 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
19 62 1 0 0 0 0
20 23 1 0 0 0 0
20 63 1 0 0 0 0
20 64 1 0 0 0 0
21 23 1 0 0 0 0
21 65 1 0 0 0 0
21 66 1 0 0 0 0
22 25 1 0 0 0 0
22 67 1 0 0 0 0
22 68 1 0 0 0 0
23 69 1 0 0 0 0
24 70 1 0 0 0 0
24 71 1 0 0 0 0
24 72 1 0 0 0 0
25 26 1 0 0 0 0
25 73 1 0 0 0 0
25 74 1 0 0 0 0
26 27 1 0 0 0 0
26 75 1 0 0 0 0
26 76 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 77 1 0 0 0 0
28 31 1 0 0 0 0
29 78 1 0 0 0 0
29 79 1 0 0 0 0
29 80 1 0 0 0 0
30 81 1 0 0 0 0
30 82 1 0 0 0 0
30 83 1 0 0 0 0
31 32 2 0 0 0 0
31 84 1 0 0 0 0
32 33 1 0 0 0 0
32 85 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 86 1 0 0 0 0
35 37 2 0 0 0 0
35 87 1 0 0 0 0
36 38 2 0 0 0 0
36 88 1 0 0 0 0
37 38 1 0 0 0 0
37 89 1 0 0 0 0
38 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,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]phenanthren-3-yl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C36H52O2/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-15-28-24-29(38-34(37)19-14-27-12-7-6-8-13-27)20-22-35(28,4)33(30)21-23-36(31,32)5/h6-8,12-15,19,25-26,29-33H,9-11,16-18,20-24H2,1-5H3/b19-14+/t26-,29+,30+,31-,32+,33+,35+,36-/m1/s1
4.3 InChlKey
FESYLMLHRKCTFF-MFLJIVHPSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC=CC=C5)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](C4)OC(=O)/C=C/C5=CC=CC=C5)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
