3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 88 0 1 0 0 0 0 0999 V2000
-4.0642 -0.9698 -1.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6964 0.8579 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1485 2.2896 -2.7403 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5927 -0.3524 -0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6094 0.2093 1.4856 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5459 -2.3553 -1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0155 1.4814 -1.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4488 -2.1439 -1.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3393 0.5849 0.3752 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2882 -0.3737 -0.1279 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9484 0.1212 -0.7418 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1300 0.7539 0.5293 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1120 1.0080 0.2247 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2095 1.5246 -0.4451 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1692 -0.0376 1.3863 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2463 1.6029 1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0360 0.3418 -1.0326 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9791 2.1361 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1443 -1.4127 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0995 -1.0479 -1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4004 -1.2813 1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1935 -0.5759 -1.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 2.3392 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7998 1.6903 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7288 -0.4964 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7672 1.4956 1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5751 0.3465 1.0178 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4302 -0.4495 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1372 2.4885 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6458 0.3888 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6281 -1.5574 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7972 -0.0486 0.3420 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0097 -1.5037 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6097 0.1169 -0.9433 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8457 -0.7868 -0.9304 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7369 -0.6628 1.6345 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6290 -0.6572 0.3821 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2977 -2.0581 2.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5737 -3.0064 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2133 0.7316 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8177 0.3747 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4696 0.5485 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9483 1.0209 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8280 2.4480 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8410 0.7489 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4191 2.6844 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2590 2.8656 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2625 -1.2286 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0650 -2.4352 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8631 -1.7493 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 -1.6175 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9795 -2.2104 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0829 -1.1242 2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7854 -1.4522 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0561 -0.0714 -2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9088 2.8274 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 3.1670 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0581 2.2141 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4026 2.4540 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4481 1.1578 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3485 -1.2594 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9817 -1.0359 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4288 2.1428 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0032 1.1068 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9204 -0.2740 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6722 -1.8290 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6458 3.4227 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5092 1.3703 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0381 0.5081 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9594 -2.3747 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 -1.0790 0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9776 -0.1085 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4842 -0.4926 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3131 -0.2359 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4056 -1.4153 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2103 2.0266 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1650 -2.6821 2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7035 -2.5769 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6677 -1.9883 2.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9497 0.5691 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8704 -3.3290 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2702 -3.9085 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4185 -2.5660 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 66 1 0 0 0 0
2 27 1 0 0 0 0
2 32 1 0 0 0 0
3 29 2 0 0 0 0
4 30 1 0 0 0 0
4 33 1 0 0 0 0
5 32 1 0 0 0 0
5 36 1 0 0 0 0
6 33 2 0 0 0 0
7 34 1 0 0 0 0
7 76 1 0 0 0 0
8 35 1 0 0 0 0
8 39 1 0 0 0 0
9 37 1 0 0 0 0
9 80 1 0 0 0 0
10 11 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 20 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
14 29 1 0 0 0 0
15 21 1 0 0 0 0
15 28 1 0 0 0 0
15 42 1 0 0 0 0
16 18 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 25 1 0 0 0 0
17 45 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 22 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 54 1 0 0 0 0
22 55 1 0 0 0 0
23 26 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 27 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 27 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 33 1 0 0 0 0
31 70 1 0 0 0 0
32 34 1 0 0 0 0
32 71 1 0 0 0 0
34 35 1 0 0 0 0
34 72 1 0 0 0 0
35 37 1 0 0 0 0
35 73 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,8R,9S,10R,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
4.2 InChl
InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28+,29+,30-/m0/s1
4.3 InChlKey
PMTSPAGBAFCORP-HBUONDEYSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C=O)O)OC)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)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
