3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
4.4777 -1.3238 1.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0887 -1.1121 0.8563 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9656 1.1986 0.3786 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3944 0.1057 -1.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5583 -2.1034 1.5104 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2765 0.1796 -0.7471 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7972 0.5118 -0.1916 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8882 -0.6562 0.2879 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4688 -0.2148 0.7463 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7522 0.7547 -0.2230 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9291 -0.1938 -1.0163 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3519 1.2404 0.3429 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0133 1.4296 -1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9174 -1.6200 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6812 1.9179 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3561 -1.5662 -1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5717 -1.4358 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3304 1.3605 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4314 0.0800 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4723 1.8270 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2871 -0.3581 -0.3317 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1325 -1.1026 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5278 2.3291 1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9003 0.3040 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9392 2.1037 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6303 0.8560 0.0219 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2743 -1.0754 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8514 0.0967 0.2005 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9720 0.2270 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0445 -0.8464 1.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2639 -1.0062 -1.3637 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4761 -0.9562 -0.4188 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6693 -0.9513 -2.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5993 0.3083 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5478 0.1868 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1141 0.3842 -1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8184 0.9100 -2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6296 2.2996 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2329 -1.3078 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6661 -2.6487 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8742 2.5730 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2024 2.5390 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9055 -2.4087 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3805 -1.6988 -2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9493 -1.9523 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6056 -2.1575 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8812 0.7810 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9930 2.1536 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5166 1.8467 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4431 1.1288 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0204 2.7606 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6986 0.6196 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4769 -1.8971 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3063 -1.7458 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9366 3.2551 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1956 1.9967 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4202 2.6050 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3872 -0.6219 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0149 0.9945 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0263 2.9263 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4604 2.4512 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6321 0.1071 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0211 -2.1273 -1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3688 -0.5776 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2642 -1.0819 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9543 -1.2142 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3267 -0.8536 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4368 1.2160 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5447 0.1876 2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9092 -0.5894 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6995 -1.9325 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0873 -1.8534 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1376 0.0060 -3.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3591 -1.7622 -3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7829 -1.0384 -3.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3088 -1.9959 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0588 0.1637 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 54 1 0 0 0 0
2 21 1 0 0 0 0
2 66 1 0 0 0 0
3 26 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
4 31 1 0 0 0 0
5 30 1 0 0 0 0
5 76 1 0 0 0 0
6 32 1 0 0 0 0
6 77 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 36 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 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 22 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
18 49 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 27 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 32 1 0 0 0 0
30 70 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol
4.2 InChl
InChI=1S/C27H44O6/c1-15(28)19-9-12-27(31)21-6-5-17-13-18(33-23-14-22(29)24(30)16(2)32-23)7-10-25(17,3)20(21)8-11-26(19,27)4/h5,15-16,18-24,28-31H,6-14H2,1-4H3/t15-,16+,18-,19+,20-,21+,22-,23-,24-,25-,26+,27-/m0/s1
4.3 InChlKey
OONXNTUZEDPBLV-UJYQOXRMSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC=C3C2)O)[C@H](C)O)C)C)O)O
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
