3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
-8.0182 0.0301 0.9781 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3964 -0.3130 -0.1521 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3676 0.8822 0.4549 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5660 -0.4148 0.3861 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8092 -0.0405 0.4204 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0444 -0.4528 -0.1785 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8273 0.8947 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2524 -1.6028 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7407 -1.6773 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5566 2.0704 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9762 1.4893 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6959 0.9366 0.1039 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4002 -0.3105 -1.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8641 -1.5337 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9562 -0.8173 -0.2101 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9378 2.0659 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4567 1.9832 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0601 -0.7767 -1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1906 1.0007 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3516 -1.5235 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9340 -0.1424 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7425 -2.3249 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2695 -0.4157 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2858 0.1330 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5971 0.5480 0.3639 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7944 -0.2251 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7376 2.0673 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6527 -1.7431 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1328 0.2129 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3685 0.7695 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -0.4311 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7903 -0.2663 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1627 -1.6541 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2122 -2.5061 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8009 -1.8673 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1732 -2.5584 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3981 2.8892 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4070 2.4735 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5603 1.7739 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4883 1.8979 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6112 1.1173 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8296 -1.2344 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6080 -0.2242 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9788 0.5221 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7555 -1.3736 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4680 -2.5346 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0125 -0.6003 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2912 3.0290 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1452 2.0672 -1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9023 2.8955 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8280 -1.8312 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0381 -0.5965 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3312 -0.1777 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3788 0.9644 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6100 1.9420 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8796 -2.2171 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5339 -1.8453 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 -2.5949 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6864 -2.8644 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0656 -2.7157 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3787 -0.5863 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1787 0.3043 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5668 0.3262 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8368 -0.0108 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5713 2.4506 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8351 2.5834 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9054 2.3526 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5246 -2.2627 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5641 -2.0191 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7731 -2.1250 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1237 0.1049 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9573 -0.3925 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3616 1.2550 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 31 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 20 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 21 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 2 3 0 0 0
23 61 1 0 0 0 0
24 25 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 63 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-21,24-26H,9,11-17H2,1-6H3/t19-,20+,21?,24+,25-,26-,27-,28+/m0/s1
4.3 InChlKey
AHWOEMBXZXGDBQ-AQGSFBQWSA-N
4.4 Canonical SMILES
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C
4.5 lsomeric SMILES
C[C@H](C=C[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CCC(=O)C4)C)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
