3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
102106 0 1 0 0 0 0 0999 V2000
3.9454 0.6045 0.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7381 -2.3611 1.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6668 -1.4261 1.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8731 -1.7997 -0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4888 0.8724 -0.7580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5858 0.2441 -0.9987 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7404 -0.8008 -1.3767 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7394 -0.3797 0.1948 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3967 0.3900 0.5749 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6114 -1.0637 -0.1207 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4414 0.5428 -0.7539 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6450 0.5056 -2.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6355 -0.7786 1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8244 -1.8429 -0.6447 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8472 -0.3354 -2.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8150 -1.6865 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3623 1.2706 -1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9246 1.0408 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0604 -1.2409 -2.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4325 -0.4948 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2051 1.6176 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1588 -2.1233 -1.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6841 1.7312 1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6333 0.1204 0.4553 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8709 -0.0269 1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0495 -1.7271 0.2532 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0436 2.5274 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6924 0.8900 -1.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4569 -0.2597 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2280 -2.4840 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7299 -0.0995 1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8727 -0.3481 1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0985 1.3507 1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1941 0.1542 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8353 2.1028 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2840 -0.6046 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1695 3.5527 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3856 1.5127 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6484 -0.2210 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6304 -1.1991 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9580 1.1204 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9219 -0.8361 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2496 1.4835 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2315 0.5053 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3633 -1.3394 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9541 -0.0945 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5564 -0.4867 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1834 1.0463 -2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3209 -0.4387 -2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0484 -1.3154 2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0330 0.1118 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5560 -2.9036 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5476 -0.3998 -3.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1608 0.6951 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4350 -1.8218 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4453 -2.6800 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2225 1.3356 -2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5872 2.3025 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1044 -2.0551 -2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9878 -0.6768 -2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0541 -0.5341 2.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4635 -1.5272 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8510 2.0118 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4571 2.3963 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7845 1.5860 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9230 -2.8875 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7110 -1.9462 -2.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4042 -2.5948 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7212 2.5795 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6253 1.7123 1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 1.9830 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7139 -0.8800 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9059 0.9116 2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3761 -0.7505 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4552 3.1675 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0827 2.8716 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 2.7230 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3436 1.6034 -2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5799 -0.1196 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7654 1.0738 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6758 0.2468 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5753 0.2954 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0125 -2.6886 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9077 -3.4713 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6721 -1.9503 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5414 -3.2967 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5765 -0.6479 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5732 -0.5229 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7063 1.8294 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2172 1.1254 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1963 -1.5840 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7667 4.1597 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2546 3.6920 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7494 3.9319 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4801 1.5023 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0536 0.4949 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0816 2.1262 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3927 -2.2466 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2319 1.9175 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4788 2.5324 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4797 -2.6671 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5169 1.8383 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 32 1 0 0 0 0
2 26 1 0 0 0 0
2 86 1 0 0 0 0
3 32 2 0 0 0 0
4 42 1 0 0 0 0
4101 1 0 0 0 0
5 44 1 0 0 0 0
5102 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 45 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 46 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 47 1 0 0 0 0
12 17 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 16 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
14 52 1 0 0 0 0
15 19 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 24 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
20 25 1 0 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
21 63 1 0 0 0 0
21 64 1 0 0 0 0
21 65 1 0 0 0 0
22 66 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
23 70 1 0 0 0 0
23 71 1 0 0 0 0
24 25 1 0 0 0 0
24 72 1 0 0 0 0
25 73 1 0 0 0 0
25 74 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 75 1 0 0 0 0
27 76 1 0 0 0 0
27 77 1 0 0 0 0
28 78 1 0 0 0 0
28 79 1 0 0 0 0
28 80 1 0 0 0 0
29 31 1 0 0 0 0
29 81 1 0 0 0 0
29 82 1 0 0 0 0
30 83 1 0 0 0 0
30 84 1 0 0 0 0
30 85 1 0 0 0 0
31 33 1 0 0 0 0
31 87 1 0 0 0 0
31 88 1 0 0 0 0
32 34 1 0 0 0 0
33 35 2 0 0 0 0
33 89 1 0 0 0 0
34 36 2 0 0 0 0
34 90 1 0 0 0 0
35 37 1 0 0 0 0
35 38 1 0 0 0 0
36 39 1 0 0 0 0
36 91 1 0 0 0 0
37 92 1 0 0 0 0
37 93 1 0 0 0 0
37 94 1 0 0 0 0
38 95 1 0 0 0 0
38 96 1 0 0 0 0
38 97 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 98 1 0 0 0 0
41 43 2 0 0 0 0
41 99 1 0 0 0 0
42 44 2 0 0 0 0
43 44 1 0 0 0 0
43100 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C39H58O5/c1-25(2)10-9-20-39(8,43)28-17-22-37(6)27(28)13-15-32-36(5)21-19-33(35(3,4)31(36)18-23-38(32,37)7)44-34(42)16-12-26-11-14-29(40)30(41)24-26/h10-12,14,16,24,27-28,31-33,40-41,43H,9,13,15,17-23H2,1-8H3/b16-12+/t27-,28+,31+,32-,33+,36+,37-,38-,39+/m1/s1
4.3 InChlKey
YVMAYTYEFBTXFR-MYGOKKNYSA-N
4.4 Canonical SMILES
CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC(=O)C=CC5=CC(=C(C=C5)O)O)C)C)C)O)C
4.5 lsomeric SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)C)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
