3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 89 0 1 0 0 0 0 0999 V2000
3.1845 -2.6519 -1.7957 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8890 -3.8241 -0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2921 -0.8621 1.6039 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1857 2.7717 1.5540 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3276 -0.5338 -0.4693 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9327 3.2459 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9506 3.5809 -0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7044 2.4733 -2.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4578 -1.2299 -0.8176 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9136 -1.3097 -1.3970 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3451 -1.8715 0.5946 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0185 -0.8267 -0.4092 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1268 -1.8414 1.1928 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1482 -2.4207 0.1499 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3885 -1.2386 1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8081 -1.3896 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8609 0.7180 -0.5082 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4336 -1.8830 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1010 -0.3488 -2.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9875 -1.7617 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6148 0.9719 -2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 -0.3983 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6117 -2.2831 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4370 -1.2741 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1337 -2.7234 2.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0112 -0.2969 2.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9872 -0.8623 1.0312 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9770 1.5462 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9615 2.0391 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0773 1.9378 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1861 -0.0348 0.8615 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8566 2.7230 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6783 1.4033 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5683 2.3032 0.0099 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2102 0.2269 -1.3013 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7616 1.6933 -1.3777 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6692 0.0314 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7529 4.2001 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1888 -0.1700 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6143 -2.9325 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1749 -0.1775 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3562 -1.7152 2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5060 -0.9265 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0533 -2.4605 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9472 1.0368 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4671 -1.4118 -2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6751 -2.9414 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1870 -0.1854 -3.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8330 -0.7545 -3.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2645 -0.7028 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6561 -2.2524 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8636 1.7613 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4936 1.2878 -2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0751 -0.0200 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4176 0.2896 0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2935 -2.6309 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8226 -2.9711 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7066 -0.8890 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2044 -0.9429 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5131 -2.3664 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3465 -3.6927 2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1428 -2.9223 2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4016 -2.2380 3.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1398 -0.8116 3.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2506 0.7519 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9288 -0.2654 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1673 -3.2171 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2071 -4.2962 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9636 1.2356 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1238 2.7164 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3959 1.7389 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1515 -0.0967 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6581 1.5151 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6325 1.7459 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5472 2.4460 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1219 -0.2017 -2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8074 1.7528 -1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8914 0.5040 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8909 -1.0353 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3531 0.4486 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7977 2.0718 -2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8661 3.8000 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6361 4.1143 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5688 5.2641 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 67 1 0 0 0 0
2 14 1 0 0 0 0
2 68 1 0 0 0 0
3 27 1 0 0 0 0
3 31 1 0 0 0 0
4 29 1 0 0 0 0
4 32 1 0 0 0 0
5 31 1 0 0 0 0
5 35 1 0 0 0 0
6 32 2 0 0 0 0
7 34 1 0 0 0 0
7 38 1 0 0 0 0
8 36 1 0 0 0 0
8 81 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 25 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
15 16 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 21 1 0 0 0 0
17 28 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 26 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 27 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 32 1 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
33 34 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 36 1 0 0 0 0
34 75 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 76 1 0 0 0 0
36 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,5S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C30H46O8/c1-17-26(32)23(35-4)14-25(37-17)38-19-5-9-27(2)21-6-10-28(3)20(18-13-24(31)36-16-18)8-12-30(28,34)22(21)7-11-29(27,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17?,19-,20+,21?,22?,23?,25-,26+,27+,28+,29-,30-/m0/s1
4.3 InChlKey
XRWQBDJPMXRDOQ-KJVXBACWSA-N
4.4 Canonical SMILES
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O
4.5 lsomeric SMILES
CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)OC)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
