3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
1.5229 -2.3969 0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6872 3.2695 1.6351 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2697 -0.6778 -1.2587 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0074 -2.5497 -0.5156 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8454 2.9918 1.4754 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6952 -4.1177 1.5332 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9040 0.3726 -2.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5416 2.1320 -1.9740 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1895 -0.0656 0.8288 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1232 0.8650 1.5129 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9492 -0.3689 -0.7300 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4611 0.1639 1.6956 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9082 0.7717 -0.2221 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1655 0.8301 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6095 -0.2870 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 -1.4846 0.8464 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3735 0.8025 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4837 1.6924 1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0351 2.0972 1.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7160 -1.7079 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1826 2.1136 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7025 -1.5219 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7914 -0.3459 1.1487 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9994 -0.6075 -0.6124 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5024 0.3502 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0360 2.0530 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2727 0.4973 2.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1154 -1.7288 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 -0.2399 -2.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4739 1.2904 -2.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2380 1.7889 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3114 0.6065 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7950 -0.5150 2.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3952 -0.0111 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4529 -3.6915 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9301 0.9797 -1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4508 -4.5361 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5030 1.1856 -3.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2963 -0.3204 2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0518 0.5520 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4339 -1.7982 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7712 1.9457 2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0731 2.2878 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1845 -2.5484 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7934 -1.9270 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8321 2.9293 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8049 2.3820 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6493 -1.3383 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1781 -0.7865 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7373 1.4126 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2499 -0.2968 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6235 0.2238 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8268 -0.4453 3.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9220 1.2732 3.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5819 0.4261 3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5884 -2.6938 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0635 -1.6947 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3696 -0.3658 -2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0635 0.7217 -2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8110 -1.0135 -2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5091 1.5446 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8777 2.1924 -2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1650 0.5363 -2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3005 1.7081 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1466 1.5860 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9542 2.8318 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6085 1.0951 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8170 1.4432 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7415 -0.9286 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0108 0.4397 2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4095 -1.2054 3.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6389 -1.5609 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2377 -0.3548 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9766 -0.8625 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3915 -5.5659 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4599 -4.1591 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2261 -4.5298 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7487 1.5000 -4.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9918 2.0546 -3.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2584 0.5857 -4.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 35 1 0 0 0 0
2 19 2 0 0 0 0
3 24 1 0 0 0 0
3 72 1 0 0 0 0
4 22 2 0 0 0 0
5 26 2 0 0 0 0
6 35 2 0 0 0 0
7 36 1 0 0 0 0
7 38 1 0 0 0 0
8 36 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 29 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
13 40 1 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 22 1 0 0 0 0
16 22 1 0 0 0 0
16 41 1 0 0 0 0
17 24 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
20 28 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 26 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 48 1 0 0 0 0
24 28 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 34 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 36 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 37 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C30H42O8/c1-15(9-10-22(35)37-8)17-13-21(34)30(7)23-18(32)14-19-27(3,4)20(33)11-12-28(19,5)24(23)25(36)26(29(17,30)6)38-16(2)31/h15,17,19-20,26,33H,9-14H2,1-8H3/t15-,17-,19+,20+,26-,28+,29+,30+/m1/s1
4.3 InChlKey
GWCYTRLXOGOLBZ-JWPMPFJRSA-N
4.4 Canonical SMILES
CC(CCC(=O)OC)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)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
