3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 97 0 1 0 0 0 0 0999 V2000
5.6494 -2.2929 -1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7370 1.5509 0.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8311 -0.7735 2.4809 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9032 2.1760 0.5491 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7043 -0.4660 0.2985 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6360 0.7204 -0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2890 -2.7428 0.8574 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0203 -2.0066 1.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1891 -0.1672 -0.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5890 2.7444 -1.8512 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1487 0.6909 0.1683 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8570 -0.2783 -0.8000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3534 0.0176 -0.9746 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7036 0.1469 0.0507 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0573 -0.0586 0.4187 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7923 0.5111 1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9596 -0.2741 -2.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5371 -0.1240 -1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3066 0.7742 1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5862 0.3043 0.2978 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5968 1.0219 0.6211 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0268 -0.9349 -1.9833 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2189 2.1779 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2346 -0.3866 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5221 -0.9180 -1.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7464 0.6666 -0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7999 1.8319 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3717 -0.2234 1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5316 0.8900 2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6869 -0.5012 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8779 -0.0098 1.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1308 -0.7735 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4393 -0.3114 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5312 -1.0180 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0538 1.3242 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4275 -0.0119 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8088 -2.4412 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8342 -0.1163 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0572 -0.5777 -0.1424 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8185 -1.4176 0.8832 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3134 -1.4621 0.5659 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9871 0.6800 -0.7168 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8636 -0.0617 0.2951 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4486 2.1204 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7831 -1.2924 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4749 1.0313 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6720 -0.8348 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9877 -1.1074 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6209 -0.5059 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3598 1.1956 2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 -1.1962 -2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1977 0.5640 -2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0652 0.7067 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9632 -1.0314 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4585 1.8447 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7224 0.5646 2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 2.0815 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7044 -0.6655 -2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2430 2.5190 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8092 2.8296 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6632 2.3771 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0360 -1.4150 -2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7556 0.8659 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6232 2.3245 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1397 2.2873 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8235 2.0963 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6428 -0.1449 2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4043 1.2781 2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3231 1.4775 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9930 -2.8262 -2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1731 -0.7731 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3216 -0.6914 2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1018 1.0181 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1339 -0.9953 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4511 -1.4844 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5186 -0.4055 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2444 -2.6979 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8662 -2.6367 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5049 -3.1213 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8939 -0.8646 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1474 0.8342 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0776 -1.0791 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6521 -1.0303 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5148 -2.1311 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0054 0.1808 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9206 0.4999 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3847 2.6829 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4737 2.1652 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4242 -3.1045 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8467 -1.4425 2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1478 -0.6523 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8981 3.6600 -1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 70 1 0 0 0 0
2 26 1 0 0 0 0
2 35 1 0 0 0 0
3 28 2 0 0 0 0
4 35 2 0 0 0 0
5 38 1 0 0 0 0
5 39 1 0 0 0 0
6 39 1 0 0 0 0
6 42 1 0 0 0 0
7 40 1 0 0 0 0
7 89 1 0 0 0 0
8 41 1 0 0 0 0
8 90 1 0 0 0 0
9 43 1 0 0 0 0
9 91 1 0 0 0 0
10 44 1 0 0 0 0
10 92 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 45 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 46 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
14 47 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 48 1 0 0 0 0
16 19 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 24 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
21 26 1 0 0 0 0
21 29 1 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 25 2 0 0 0 0
24 30 1 0 0 0 0
25 62 1 0 0 0 0
26 32 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 31 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 33 2 0 0 0 0
30 71 1 0 0 0 0
31 33 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 34 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
34 36 2 0 0 0 0
34 37 1 0 0 0 0
35 36 1 0 0 0 0
36 38 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
39 40 1 0 0 0 0
39 82 1 0 0 0 0
40 41 1 0 0 0 0
40 83 1 0 0 0 0
41 43 1 0 0 0 0
41 84 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
42 85 1 0 0 0 0
43 86 1 0 0 0 0
44 87 1 0 0 0 0
44 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(1S)-1-[(7S,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C34H48O10/c1-16-12-24(43-31(41)19(16)15-42-32-30(40)29(39)28(38)25(14-35)44-32)17(2)20-8-9-21-27-22(10-11-33(20,21)3)34(4)18(13-23(27)36)6-5-7-26(34)37/h5-6,13,17,20-25,27-30,32,35-36,38-40H,7-12,14-15H2,1-4H3/t17-,20+,21-,22-,23+,24+,25+,27-,28+,29-,30+,32+,33+,34-/m0/s1
4.3 InChlKey
ZKPXDCPRHDFPTL-UWOSJZGMSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C(C=C5C4(C(=O)CC=C5)C)O)C)COC6C(C(C(C(O6)CO)O)O)O
4.5 lsomeric SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C=C5[C@@]4(C(=O)CC=C5)C)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)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
