3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
-7.8284 0.5981 -0.8143 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4503 1.8977 2.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2545 -2.7644 -1.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0120 1.3055 2.4783 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0942 -0.4611 -1.6054 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1660 2.3282 -1.8779 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2178 1.7245 0.3087 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5341 -0.1620 -0.7893 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1611 0.8703 0.2209 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6115 1.4059 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 -0.5264 1.2661 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6400 -1.1755 0.0836 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1755 -0.6615 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5880 -1.2869 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4407 0.0261 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1412 1.9616 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5440 0.1910 -0.3441 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9789 -0.7842 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 -2.3804 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9605 1.3309 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1711 0.4311 -2.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5912 -1.9847 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0110 -1.3980 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1576 2.1427 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6773 2.4312 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0362 0.2618 1.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5459 -1.4948 2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 -0.2181 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2931 -0.5014 1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9497 -2.4320 0.1747 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4171 -1.9713 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 -3.7366 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7155 -0.7285 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8684 0.1318 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1858 1.3330 -0.9790 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2368 2.5006 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6165 1.7959 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2847 0.2964 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6617 -1.8905 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2957 -1.9647 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5554 2.6936 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7935 2.5128 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7051 -0.3484 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9743 -0.3347 -2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6547 -1.6453 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1948 -3.1781 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2950 -2.8025 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0394 0.7607 -2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6755 -0.3191 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4818 1.2779 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2231 2.3764 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6452 3.0935 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0504 1.5266 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6487 2.9407 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5633 1.9758 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9162 3.2103 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2933 -2.1060 2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3490 -2.1856 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9038 -0.9238 3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4775 -0.7188 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4171 0.6946 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0414 0.1024 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1909 -0.3520 2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7233 -2.6300 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3799 -0.1986 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7191 -1.7916 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0738 -2.7627 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4523 -4.5059 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -4.1335 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9783 -3.5978 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6327 0.4660 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7429 -0.5284 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1062 1.0232 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3227 2.8615 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1953 2.2132 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4694 3.3432 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0856 2.6338 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 65 1 0 0 0 0
2 20 2 0 0 0 0
3 22 2 0 0 0 0
4 26 2 0 0 0 0
5 33 2 0 0 0 0
6 37 1 0 0 0 0
6 77 1 0 0 0 0
7 37 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 38 1 0 0 0 0
10 17 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 19 1 0 0 0 0
12 23 1 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 22 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 20 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
23 29 2 0 0 0 0
23 30 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 29 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 64 1 0 0 0 0
31 33 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R)-6-[(3S,5R,10S,13R,14R)-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
4.2 InChl
InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h12,15-16,21-22,34H,8-11,13-14H2,1-7H3,(H,36,37)/t15-,16?,21+,22+,28+,29-,30+/m1/s1
4.3 InChlKey
ZEZOCVNPUPKLKN-KPXGYEOXSA-N
4.4 Canonical SMILES
C[C@H](CC(=O)CC(C)C(=O)O)C1=CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
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
