3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
-1.7944 2.5917 0.3479 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7895 -2.6153 -1.2435 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1472 0.9245 0.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0173 -3.3274 0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8673 2.8773 0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5160 1.3243 -1.5919 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1616 -0.4286 -2.0915 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5343 0.1505 0.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5377 -0.9264 0.9031 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8055 0.7679 -0.3575 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6394 -0.5536 -0.1056 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8918 -0.2983 0.9692 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8096 -0.7251 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3446 0.5234 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1976 -0.4922 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0193 1.5095 0.8367 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9489 -1.7324 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5498 -1.9634 -0.2246 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8961 -1.8228 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5222 1.9031 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4187 -2.1727 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4472 1.7236 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7669 0.7353 0.4277 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1591 0.3486 0.4207 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6369 0.1338 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0137 2.0228 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2643 -0.9090 2.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6792 1.1766 -1.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6158 -0.4734 -1.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8641 -1.7573 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3752 -0.5596 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3360 1.7448 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7051 0.0443 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7448 0.2553 -1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5442 -0.7490 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8741 -0.1299 2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0651 1.5736 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 -2.6636 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 -1.5866 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6311 -2.6472 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3867 -2.3527 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3068 -2.1258 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0964 2.8820 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3830 1.7511 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7067 0.5421 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0936 0.4585 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6710 0.2891 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2799 0.9389 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0308 -0.8107 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4338 2.8323 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1849 2.3403 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1757 -1.0009 3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 -1.7611 2.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2592 -0.0069 2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2087 0.3985 -2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0567 2.0735 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6344 1.4253 -2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4151 0.4805 -2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1186 -1.2613 -2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6942 -0.6442 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6153 -2.6645 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5532 -1.9061 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9573 -1.6759 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2788 -1.5243 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4466 -0.7683 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2881 1.8705 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3054 2.5077 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5869 1.9863 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4783 3.4012 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2361 -3.4539 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4669 1.6746 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9307 0.9838 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5188 -0.6488 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5428 1.4698 -2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 69 1 0 0 0 0
2 18 1 0 0 0 0
2 70 1 0 0 0 0
3 23 1 0 0 0 0
3 71 1 0 0 0 0
4 21 2 0 0 0 0
5 22 2 0 0 0 0
6 34 1 0 0 0 0
6 74 1 0 0 0 0
7 34 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
12 19 1 0 0 0 0
12 24 1 0 0 0 0
12 36 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 26 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 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 33 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 34 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C27H40O7/c1-13(7-8-19(31)32)14-11-18(30)27(6)20-15(28)12-16-24(2,3)17(29)9-10-25(16,4)21(20)22(33)23(34)26(14,27)5/h13-17,23,28-29,34H,7-12H2,1-6H3,(H,31,32)/t13-,14-,15+,16+,17+,23-,25+,26+,27+/m1/s1
4.3 InChlKey
XIMQDJNNBMWDIH-YAQOJFSYSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)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
