3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
96101 0 1 0 0 0 0 0999 V2000
-1.9078 -1.0006 1.8015 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6758 -1.9304 0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6673 0.0844 2.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4556 0.7667 0.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2596 1.1133 -1.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3393 -0.2950 -0.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6573 -0.2240 0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0846 1.6296 -1.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2246 2.4942 0.3499 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4680 3.4251 2.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9835 2.4889 0.9442 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9942 -1.4243 -0.6657 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2294 -1.6423 -0.1504 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1217 -2.0643 0.8550 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7749 -2.3347 0.1518 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5043 -1.6087 0.7613 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3031 -1.0610 -0.6199 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7973 -0.3138 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7862 -3.2116 1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2439 -2.7382 1.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4351 -0.4515 -1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0441 -1.3244 -1.4092 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8139 -0.2730 1.4476 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3143 -2.7857 1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4612 -2.6919 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 -2.1781 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6807 -2.8054 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0639 0.8114 0.4094 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7776 0.0194 -1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7813 -1.9874 -2.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0081 -0.4216 2.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4487 -2.2939 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1802 -0.0343 -2.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0729 -0.9249 -1.3665 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7216 2.1888 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1408 3.2280 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9820 1.7522 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1782 2.9996 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4972 0.5362 -0.1869 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3254 4.4906 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3127 1.6881 0.8010 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6592 3.9316 -1.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5744 2.5462 0.8965 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8579 0.5464 0.0638 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8191 1.6802 1.0910 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0286 -0.3999 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9028 -3.1535 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0858 -0.3017 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4618 -0.0461 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6627 0.5037 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3229 -3.4097 2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7617 -4.1429 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9209 -3.5896 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3501 -2.4241 2.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5824 -1.0577 -2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1340 0.5385 -1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0735 -3.7940 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3583 -2.1385 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8399 -3.6440 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5601 -2.9225 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1991 -2.3205 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4916 -1.3706 2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4279 -3.3752 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6218 0.7077 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3345 -2.3320 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3106 -1.2880 -3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6995 -2.3196 -3.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1371 -2.8677 -2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8048 -1.0631 3.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2592 0.5476 2.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9165 -0.7932 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0732 -2.8402 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4507 -2.8826 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1147 -0.4054 -3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 0.9896 -2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0191 -1.1006 -1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6551 -0.4366 3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6425 2.2702 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2352 2.4049 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6071 0.9458 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2362 4.8477 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7629 5.3097 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3189 4.3008 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0333 1.3043 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9064 3.3723 -2.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9085 4.6692 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5566 4.4635 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6791 3.1884 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9522 0.9418 -0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8297 1.2736 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4511 2.8424 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9456 -0.8743 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9882 0.1211 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3558 2.8833 2.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9907 2.8436 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7445 -2.0165 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 62 1 0 0 0 0
2 16 1 0 0 0 0
2 65 1 0 0 0 0
3 23 1 0 0 0 0
3 77 1 0 0 0 0
4 28 1 0 0 0 0
4 37 1 0 0 0 0
5 29 2 0 0 0 0
6 34 1 0 0 0 0
6 39 1 0 0 0 0
7 39 1 0 0 0 0
7 44 1 0 0 0 0
8 37 2 0 0 0 0
9 41 1 0 0 0 0
9 91 1 0 0 0 0
10 43 1 0 0 0 0
10 94 1 0 0 0 0
11 45 1 0 0 0 0
11 95 1 0 0 0 0
12 46 1 0 0 0 0
12 96 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 26 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
23 28 1 0 0 0 0
23 31 1 0 0 0 0
24 27 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 2 0 0 0 0
26 32 1 0 0 0 0
27 63 1 0 0 0 0
28 35 1 0 0 0 0
28 64 1 0 0 0 0
29 33 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 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 34 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 34 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
35 36 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 38 2 0 0 0 0
36 40 1 0 0 0 0
37 38 1 0 0 0 0
38 42 1 0 0 0 0
39 41 1 0 0 0 0
39 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 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 85 1 0 0 0 0
42 86 1 0 0 0 0
42 87 1 0 0 0 0
43 45 1 0 0 0 0
43 88 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
44 89 1 0 0 0 0
45 90 1 0 0 0 0
46 92 1 0 0 0 0
46 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(1S)-1-[(3S,8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10,13-dimethyl-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C34H50O12/c1-16-12-24(46-28(40)17(16)2)32(5,41)34(43)11-10-33(42)21-7-6-18-13-19(44-29-27(39)26(38)25(37)22(15-35)45-29)14-23(36)31(18,4)20(21)8-9-30(33,34)3/h6,19-22,24-27,29,35,37-39,41-43H,7-15H2,1-5H3/t19-,20-,21+,22+,24-,25+,26-,27+,29+,30-,31-,32-,33+,34-/m0/s1
4.3 InChlKey
SYYXVJIFABSJBU-DUCWZYHRSA-N
4.4 Canonical SMILES
CC1=C(C(=O)O[C@@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C[C@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)O)O)C
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
