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
-1.6820 2.5065 -1.2871 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1476 3.2165 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1446 -2.8329 0.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7510 -1.2917 -0.6710 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9330 -2.4198 -0.9746 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7807 1.3446 0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4010 -0.5769 1.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4708 0.8638 0.9257 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4408 -0.2978 0.4202 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9242 -0.7350 -0.1026 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6838 0.6434 -0.1591 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8381 0.7012 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4442 -0.5164 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8404 0.0970 0.9653 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1151 -1.6088 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 1.6780 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1808 0.5602 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5126 1.9303 -0.2773 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4798 2.0419 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6745 -1.6254 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9333 1.5975 0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6201 -1.7300 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 0.9369 2.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4921 -0.3962 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9049 -1.4677 -1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1672 -1.3532 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7780 -0.7629 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0069 -0.6830 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3866 0.6927 -2.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9958 1.6853 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3574 -1.8908 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -0.4047 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8707 -1.2050 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9525 -0.4418 -1.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2995 -0.5400 -1.1658 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3828 0.2176 -1.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1684 0.0374 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6433 2.0290 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7061 1.0075 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8438 0.0211 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3694 -2.4621 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0648 -1.7051 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4024 2.6351 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7270 1.3681 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6296 2.6639 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5646 -2.6839 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2172 -1.5189 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4981 2.1335 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3242 1.8506 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3284 1.8027 2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2285 1.0686 3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2054 0.0533 2.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8535 0.5245 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1404 -1.2177 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4861 -0.6061 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4910 -0.8420 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2910 -2.3753 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9012 -1.7979 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6908 -2.2800 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3395 -0.6521 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0708 1.6746 -2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4450 0.5842 -2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8440 -0.0672 -2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6450 2.6761 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0589 1.6128 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9323 1.6303 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0952 3.3417 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4386 -2.0108 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9601 -1.8100 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9332 -2.7979 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4868 0.4571 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0235 -0.8738 -2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6499 0.6034 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5954 -1.5910 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3295 0.2036 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5533 -0.2430 -2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1122 1.2662 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3401 3.0585 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8693 1.5514 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5995 2.0445 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 67 1 0 0 0 0
2 19 2 0 0 0 0
3 22 2 0 0 0 0
4 27 2 0 0 0 0
5 33 2 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 37 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 22 1 0 0 0 0
14 21 1 0 0 0 0
14 28 1 0 0 0 0
14 40 1 0 0 0 0
15 22 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 27 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
20 26 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 33 1 0 0 0 0
32 71 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
36 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 (E)-6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoate
4.2 InChl
InChI=1S/C31H42O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h11,17,19-20,22,33H,9-10,12-15H2,1-8H3/b16-11+/t17?,19-,20+,22+,29+,30-,31+/m1/s1
4.3 InChlKey
LPWWIRLWNQPIDU-HKWKCILSSA-N
4.4 Canonical SMILES
CC(CC(=O)C=C(C)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)C(=O)OC
4.5 lsomeric SMILES
CC(CC(=O)/C=C(\C)/[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)C(=O)OC
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
