3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
0.7171 4.1749 -1.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6739 3.0119 0.9907 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1196 -2.1715 0.5102 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1468 -2.9049 -1.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1857 0.5844 -2.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1411 -3.9539 0.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5948 -3.0132 1.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2544 1.8291 -0.4616 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9683 1.2574 0.3243 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5285 1.1101 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8416 -1.0361 0.5007 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1282 2.1472 -0.1950 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0377 3.3451 -0.2005 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0544 -0.2362 -0.1254 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5298 -0.2328 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4915 3.5522 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1099 -0.2227 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7993 1.9403 0.0564 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0722 1.1859 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4659 -0.9205 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2133 1.5900 -2.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1910 -0.9670 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8415 1.4099 1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8573 -2.4313 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9040 -1.2133 2.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3982 2.1178 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1795 -3.1744 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3208 -2.3680 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3856 -0.1848 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2001 -0.9346 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4680 3.1453 1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3607 1.2335 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2790 0.2374 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3878 -1.2193 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8378 -1.7124 -0.3428 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3859 -2.0430 -1.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9144 -2.9325 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3488 1.8597 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3693 3.6379 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8006 -0.1351 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7749 4.2890 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7618 4.0051 -1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4092 -0.4102 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8607 -0.6688 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9488 2.3856 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9206 1.7647 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2072 1.1806 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6488 2.0561 -2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1972 0.5270 -2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1036 2.0119 -2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6741 2.4378 2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 0.8380 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7260 1.0186 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 -2.3145 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1076 -3.1006 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0238 -1.7550 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9227 -0.2556 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7651 -1.7912 2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1140 -4.1130 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4059 -3.4377 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4669 5.0946 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3497 -0.6959 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9285 -0.1439 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6114 0.8383 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2880 0.0683 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7283 -1.5840 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2193 -1.3234 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4647 3.5716 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5750 3.2386 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2787 2.8880 2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7252 4.1278 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2674 1.1874 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7818 -1.8211 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9206 -1.3269 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4762 -0.9421 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7641 -2.7833 -2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3969 -2.4585 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4347 -1.1463 -2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1979 -4.7410 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 61 1 0 0 0 0
2 18 1 0 0 0 0
2 68 1 0 0 0 0
3 22 2 0 0 0 0
4 28 2 0 0 0 0
5 33 2 0 0 0 0
6 37 1 0 0 0 0
6 79 1 0 0 0 0
7 37 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 23 1 0 0 0 0
10 15 2 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 40 1 0 0 0 0
15 22 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 22 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 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 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 27 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 31 1 0 0 0 0
26 32 2 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 33 1 0 0 0 0
32 72 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid
4.2 InChl
InChI=1S/C30H42O7/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/h10,16,18-19,21,23,32,35H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10-/t16?,18-,19+,21+,23+,28+,29-,30+/m1/s1
4.3 InChlKey
OVUOUFPIPZJGME-LMYMZFDYSA-N
4.4 Canonical SMILES
CC(CC(=O)/C=C(/C)\[C@H]1C[C@@H]([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)O)C(=O)O
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
