3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-5.1408 -1.7943 0.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6610 -1.3242 -0.7868 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9161 -2.6086 0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7943 0.0222 0.0683 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0673 1.2066 0.6194 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0526 -0.4133 0.1597 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6096 -0.5317 0.4398 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2250 0.4917 0.4496 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5293 1.0244 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3527 -1.3013 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3314 0.5160 -0.4822 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7108 2.4178 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1730 -1.4147 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1988 2.0092 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9121 0.4143 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3917 -0.2268 -0.2182 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0698 -1.9778 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8169 1.9547 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7304 -0.1391 -1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0519 1.3673 2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3460 2.0689 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3960 -1.0239 -0.1985 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9055 -0.2710 1.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4076 -2.0815 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7048 0.5226 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7664 -1.5420 0.4560 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3449 0.7937 -1.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6435 1.4055 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7040 -0.5898 -0.4350 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0490 -0.3463 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1237 0.2234 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4566 0.4383 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0534 0.7096 -1.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9379 -0.7113 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3595 0.3854 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6323 -2.1494 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8612 -1.4555 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9812 0.2599 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5258 3.3452 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4413 2.6138 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3552 -1.2998 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4718 -2.4453 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7086 2.5678 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6873 2.2612 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1924 -0.4131 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3325 -2.4691 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1124 -2.5940 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0674 2.5795 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3076 2.4030 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2493 0.6682 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1887 -1.0807 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2844 -0.1428 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4096 0.4837 2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6958 2.2022 2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9415 1.5961 2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9603 3.0817 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5382 -1.1176 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 0.7082 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9723 -0.3205 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4307 -1.0213 2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8222 -3.0869 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2499 -1.9989 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7901 1.3384 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8580 0.9395 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7201 -1.4502 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9576 0.0799 -2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9765 1.7875 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4357 0.8177 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4879 2.4463 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7264 1.2330 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3177 1.3036 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7664 -0.7728 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9284 -2.2074 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9452 -3.2738 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1575 -0.6563 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6970 1.5055 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2450 -0.0792 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4642 0.0555 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6592 0.0650 -2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4532 1.7279 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0437 0.7521 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 29 1 0 0 0 0
2 22 1 0 0 0 0
2 73 1 0 0 0 0
3 26 1 0 0 0 0
3 74 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 35 1 0 0 0 0
9 21 2 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 22 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
16 45 1 0 0 0 0
17 24 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 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 56 1 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 29 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 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 30 1 0 0 0 0
29 72 1 0 0 0 0
30 31 2 0 0 0 0
30 75 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,5R)-3-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-ol
4.2 InChl
InChI=1S/C30H48O3/c1-18(2)16-19-17-20(26(32)33-19)21-10-14-30(7)23-8-9-24-27(3,4)25(31)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,16,19-22,24-26,31-32H,9-15,17H2,1-7H3/t19-,20-,21-,22-,24-,25+,26+,28+,29-,30+/m0/s1
4.3 InChlKey
MHEJELVRECHHAF-DZYIAHKOSA-N
4.4 Canonical SMILES
CC(=C[C@H]1C[C@H]([C@@H](O1)O)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)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
