3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 87 0 1 0 0 0 0 0999 V2000
6.2539 2.7621 1.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0167 -4.2255 -0.3055 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0843 -1.7982 1.1895 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7456 2.6986 -0.4494 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8029 3.1724 0.6921 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2232 1.1342 0.1287 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4504 0.1305 1.0986 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6776 0.5500 -0.0829 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0687 -1.5323 0.7696 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7506 1.4996 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9456 -2.2265 -0.3404 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4584 -1.3058 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0444 0.6136 1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3236 -2.0179 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 2.5336 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1188 0.0047 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6098 -0.8567 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8309 -1.8201 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7240 2.8839 -0.0323 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3202 3.4744 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3131 -3.6354 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4192 1.2869 -1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4322 -2.3373 0.0329 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1402 -3.3897 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4122 -2.0473 2.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5848 1.6927 -2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1665 0.8845 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8696 -1.5257 -1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1013 -0.9580 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1580 -3.1761 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6379 -0.9581 0.1206 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2165 0.4162 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0679 1.0787 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5968 0.5940 -1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4894 2.4322 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2861 3.9675 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0451 0.0948 2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0627 0.3905 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 0.3577 2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9543 1.7019 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3813 3.0391 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6789 2.4159 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0860 0.4058 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0384 0.3856 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6125 -1.2748 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1552 -0.8250 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8062 -2.7861 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3902 -1.9788 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3745 3.5871 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3625 4.4119 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9345 3.7321 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7093 -4.3511 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3915 -4.0450 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2150 0.3279 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9125 1.9190 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4545 1.7690 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5487 -2.8724 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5063 -3.1379 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3662 -1.7841 2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3497 -1.6210 2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4643 0.7394 -2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7494 2.3386 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4744 2.1762 -2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3355 0.5673 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3248 0.0134 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9469 1.6120 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1774 -1.4182 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3372 -2.1130 -2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2852 -0.5197 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8202 -0.5486 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7738 -0.2409 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1377 -3.4947 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6418 -4.1079 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3388 -2.6317 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2694 3.6513 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0019 -1.3935 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9096 0.8832 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0551 -1.8396 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6143 0.2080 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6196 1.4128 -2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9804 -0.1915 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3588 4.0346 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6675 4.7779 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2899 4.0516 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 75 1 0 0 0 0
2 24 2 0 0 0 0
3 31 1 0 0 0 0
3 78 1 0 0 0 0
4 35 1 0 0 0 0
4 36 1 0 0 0 0
5 35 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 37 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 25 1 0 0 0 0
10 19 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 24 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
23 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 31 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 32 1 0 0 0 0
31 76 1 0 0 0 0
32 33 2 0 0 0 0
32 77 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E,4R,6R)-4-hydroxy-6-[(3R,5R,9R,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-15-oxo-1,2,3,5,6,7,9,11,12,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
4.2 InChl
InChI=1S/C31H48O5/c1-18(27(35)36-8)15-20(32)16-19(2)31(7)17-23(33)26-21-9-10-24-28(3,4)25(34)12-13-29(24,5)22(21)11-14-30(26,31)6/h15,19-20,22,24-25,32,34H,9-14,16-17H2,1-8H3/b18-15+/t19-,20+,22+,24+,25-,29-,30-,31+/m1/s1
4.3 InChlKey
SBOYORXZEZYALE-YMHVJQCZSA-N
4.4 Canonical SMILES
C[C@H](C[C@H](/C=C(\C)/C(=O)OC)O)[C@@]1(CC(=O)C2=C3CC[C@@H]4[C@@]([C@H]3CC[C@]21C)(CC[C@H](C4(C)C)O)C)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
