3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
1.7981 2.4961 -0.6376 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5487 -0.1937 -0.8773 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7556 2.8876 -0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7160 -2.8834 -0.2776 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9562 -0.9394 0.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3835 0.3408 -2.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7300 -0.3613 0.3020 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8102 0.7780 0.8565 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0709 -0.0755 1.0246 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5915 0.6887 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 -0.6785 -0.4559 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7509 2.0056 0.6954 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4594 0.5618 0.1073 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1590 1.4708 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 -0.5235 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1009 -1.7010 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3208 -0.7258 0.4401 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3776 1.9873 0.1046 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0289 0.5386 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8164 1.8542 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9383 -0.3304 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5217 0.6723 2.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3043 -1.7814 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3344 -1.9505 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5535 -0.8107 0.5376 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8459 -2.0151 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6340 -0.7912 -1.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5749 -0.3452 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1346 -2.2410 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5521 0.7992 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6401 1.6624 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6532 -0.3752 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8895 -0.0209 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9950 -0.4303 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4623 2.8423 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2840 0.5452 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4222 1.7885 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9155 1.8792 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0508 -1.8829 1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6410 -2.5429 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3930 2.4704 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3610 2.7383 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8559 1.9195 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4074 -1.2371 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9808 -0.2650 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5110 0.5261 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4261 0.6281 3.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0854 -0.2024 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0350 1.5516 2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9422 -2.8606 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1140 -2.0190 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4059 -0.8297 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0985 -2.1233 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2290 -2.9295 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6186 -0.9618 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0186 -1.6411 -2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2078 0.0959 -2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7886 -1.0172 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5277 0.6690 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1060 -2.7304 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5598 -2.5532 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7161 -2.6700 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6352 0.9738 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3875 -0.0405 -2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0967 1.6889 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7314 1.5766 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4275 2.6602 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2528 1.6158 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4089 3.2525 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0894 -1.3709 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4329 0.3627 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2203 3.7398 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2440 -1.7773 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 69 1 0 0 0 0
2 17 1 0 0 0 0
2 33 1 0 0 0 0
3 18 1 0 0 0 0
3 72 1 0 0 0 0
4 23 2 0 0 0 0
5 25 1 0 0 0 0
5 73 1 0 0 0 0
6 33 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 34 1 0 0 0 0
10 15 2 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 23 1 0 0 0 0
16 23 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 25 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 32 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 33 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-5-[(3S,5R,7S,10S,13R,14R,15R,17S)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
4.2 InChl
InChI=1S/C27H40O6/c1-23(2)16-11-14(28)22-21(24(16,3)9-7-18(23)30)15(29)13-25(4)17(12-19(31)27(22,25)6)26(5)10-8-20(32)33-26/h14,16-19,28,30-31H,7-13H2,1-6H3/t14-,16-,17-,18-,19+,24-,25+,26?,27-/m0/s1
4.3 InChlKey
SRCUJKNQZOLYMY-XATYPXSPSA-N
4.4 Canonical SMILES
CC1(C(CCC2(C1CC(C3=C2C(=O)CC4(C3(C(CC4C5(CCC(=O)O5)C)O)C)C)O)C)O)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C([C@@H]1C[C@@H](C3=C2C(=O)C[C@]4([C@]3([C@@H](C[C@@H]4C5(CCC(=O)O5)C)O)C)C)O)(C)C)O
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
