3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 92 0 1 0 0 0 0 0999 V2000
6.5558 -0.5456 -0.3954 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2126 2.1759 -1.8009 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1723 1.6727 -0.2061 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0420 -0.0607 0.8800 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1179 1.0066 1.1495 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8533 0.4251 -0.3862 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1951 -0.3862 -0.7276 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0285 1.0917 -0.1016 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8517 -0.9970 0.5834 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9830 -0.1862 2.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0680 0.6862 -1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2421 1.9057 0.3618 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1765 0.6508 2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2752 1.5914 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4773 -0.0987 1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4058 -1.3359 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4348 1.4566 1.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1625 0.6461 -1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5394 -1.4834 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5433 2.4136 1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9096 -1.4992 -1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1897 -0.1929 -0.1806 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6022 0.1864 -1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4850 1.6763 -0.4879 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6461 -2.6847 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0061 -1.5631 1.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8743 0.1835 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6612 2.4806 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3095 -0.0651 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4424 0.4923 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5864 -1.5370 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8289 -0.0249 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0600 -2.3743 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3159 -3.8413 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3933 -1.8652 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2159 1.4224 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3717 0.0814 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3634 -1.9604 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8060 -1.1459 2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7630 0.5508 2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4519 -0.2631 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5094 1.1454 -2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9900 2.9741 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8499 0.8822 3.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4456 -0.4081 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9434 2.6266 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9163 1.5844 -2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7704 0.9408 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9897 -0.4000 2.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3329 0.8668 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5132 2.3464 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1806 1.5725 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7905 0.9305 -2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1235 -1.5600 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1726 -1.8194 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 -2.2368 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0940 2.8513 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0406 2.3789 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3297 3.1506 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2082 -2.2455 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8058 -2.0321 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4942 -1.0937 -2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1333 0.6817 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6856 -0.6369 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1877 1.0003 -1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9679 -3.4615 0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5314 -2.6197 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6678 -3.0504 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4118 -2.2858 2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0726 -0.6310 2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0296 -1.9533 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7451 -0.3315 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2082 -0.3134 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4857 2.5655 -0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0472 2.0656 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3536 3.5155 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0124 2.0687 -2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4643 0.3975 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0523 0.3874 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3532 -1.9559 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1026 -0.7274 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5352 0.8101 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8815 -0.5074 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7021 -4.4336 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0758 -4.1565 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3700 -4.0732 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4767 -1.8954 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0522 -0.8486 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9231 -2.5052 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 30 1 0 0 0 0
2 24 1 0 0 0 0
2 77 1 0 0 0 0
3 30 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 36 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 38 1 0 0 0 0
10 15 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 14 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
12 43 1 0 0 0 0
13 17 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 23 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 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 23 1 0 0 0 0
22 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 29 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
29 31 1 0 0 0 0
29 78 1 0 0 0 0
29 79 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
31 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
35 87 1 0 0 0 0
35 88 1 0 0 0 0
35 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5S,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] acetate
4.2 InChl
InChI=1S/C32H54O3/c1-21(2)11-10-17-32(9,34)24-14-19-30(7)23(24)12-13-26-29(6)18-16-27(35-22(3)33)28(4,5)25(29)15-20-31(26,30)8/h11,23-27,34H,10,12-20H2,1-9H3/t23-,24+,25-,26-,27+,29+,30-,31-,32+/m1/s1
4.3 InChlKey
QSUGODIDPUGIFV-SJPISLFHSA-N
4.4 Canonical 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)C)C)O)C
4.5 lsomeric SMILES
-
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
