3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
0.9303 -0.6818 -2.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4768 -0.1153 -1.2824 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9295 0.1219 0.3054 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9036 1.0575 0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9502 -1.6355 -0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0752 0.1217 1.7697 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2021 0.2679 -0.2918 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0386 -1.0261 -0.1816 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4184 -0.8101 0.4512 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2142 0.2408 -0.3759 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1209 -0.3216 -0.8640 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9720 1.2276 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6318 0.5277 0.2635 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0843 -2.0195 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3852 1.5184 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 -1.6277 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1993 -2.1316 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0518 0.9545 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3163 -0.7811 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3395 0.5943 -0.8055 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5122 1.2450 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6612 -1.9516 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5120 1.4269 1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7942 -0.7184 0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9914 1.3473 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5780 -0.0251 -0.1185 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1407 1.8482 -1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4769 -0.2340 -0.2759 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6548 -0.9954 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7995 -1.1036 0.1285 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8811 0.9892 1.1995 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1432 0.2724 0.7022 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1838 2.4170 1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2248 -1.4090 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2940 -0.4503 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3958 -0.2269 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0697 0.8050 -2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4662 2.1876 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3303 -3.0537 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1138 -1.9407 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2942 2.1417 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9089 2.1284 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9692 -1.4853 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 -2.4353 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7774 -2.7573 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0889 -2.6930 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8721 1.1740 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6645 0.3428 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5650 1.9134 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5029 0.9110 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4413 0.7078 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1359 2.2577 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2053 -2.8501 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4706 1.5548 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8144 1.0106 2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1692 2.4346 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2174 -1.7191 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9461 -0.1964 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7518 -1.0960 -2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1294 2.0261 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5505 1.8022 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5808 -0.6460 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5260 2.5903 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1102 2.3268 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7185 1.6409 -2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0720 -0.7911 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9376 0.6856 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0046 -0.4822 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3444 -1.9912 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5380 -1.7968 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4525 0.4578 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6342 0.8665 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8600 2.4445 2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6278 2.9953 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2570 2.9311 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1915 -1.0361 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4348 1.0003 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 59 1 0 0 0 0
2 20 1 0 0 0 0
2 28 1 0 0 0 0
3 26 1 0 0 0 0
3 67 1 0 0 0 0
4 28 1 0 0 0 0
4 31 1 0 0 0 0
5 30 1 0 0 0 0
5 76 1 0 0 0 0
6 32 1 0 0 0 0
6 77 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 22 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 27 1 0 0 0 0
20 50 1 0 0 0 0
21 25 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 32 1 0 0 0 0
30 70 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,6S)-6-[(1S)-1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-2-methyloxane-3,4-diol
4.2 InChl
InChI=1S/C27H44O6/c1-15-24(30)22(29)14-23(32-15)33-16(2)27(31)12-9-21-19-6-5-17-13-18(28)7-10-25(17,3)20(19)8-11-26(21,27)4/h5,15-16,18-24,28-31H,6-14H2,1-4H3/t15-,16+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1
4.3 InChlKey
MQSVACYEBUOKAY-NOQMFQFLSA-N
4.4 Canonical SMILES
CC1C(C(CC(O1)OC(C)C2(CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O)O)O
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O)O)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
