3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
1.5938 -1.8104 -2.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2704 -2.4002 1.6194 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3348 -2.1199 1.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1064 -0.4764 -0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7767 1.1838 -0.1488 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0639 0.0681 -0.9461 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0852 0.4181 0.3226 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4396 0.3152 -1.0885 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6472 0.6550 0.2700 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2330 0.6702 -0.2470 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1913 1.1943 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3308 1.4149 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9185 -0.0561 -2.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3552 0.2059 -1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3485 -0.3845 -0.6810 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1564 -0.8095 -1.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6415 2.5946 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3289 1.6447 0.1596 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6336 -0.5955 -2.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2206 0.5186 1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9848 2.0724 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6005 -1.7184 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6128 -0.0990 1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7153 0.9988 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5609 -1.4925 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1129 2.1051 1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9002 -0.3129 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2434 -0.9475 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5634 -2.8366 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1814 -0.8846 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9438 -0.5700 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6085 1.2253 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2835 -0.2227 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4013 0.2438 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 1.9840 1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5322 2.4457 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 1.3267 2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8401 -1.0453 -2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6295 0.6834 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8241 0.9624 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9590 -0.7055 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3425 0.0101 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4004 2.8875 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1329 2.6664 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0847 3.3634 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0532 -1.4511 -2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7561 0.2800 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3111 2.5353 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5611 -0.1234 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2344 1.4926 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0698 2.2195 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5812 2.2501 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5983 2.8562 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0638 -2.4373 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6767 -2.1543 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9435 -0.1715 2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3423 0.4985 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4902 1.7105 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8973 0.8296 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3867 2.9180 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8205 1.2860 2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0433 2.5239 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8304 -0.1363 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1547 -1.0559 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5068 -3.7466 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7044 -3.1182 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4033 -2.2318 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 25 2 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
8 16 1 0 0 0 0
8 32 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 24 1 0 0 0 0
18 26 1 0 0 0 0
18 48 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 27 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C25H38O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-20,23H,5-14H2,1-4H3/t15-,16+,18-,19+,20+,23+,24+,25-/m1/s1
4.3 InChlKey
UZRRNRRCPZZPNY-AEVHJRAPSA-N
4.4 Canonical SMILES
CC(CCC(=O)OC)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(=O)C4)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[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
