3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
103107 0 1 0 0 0 0 0999 V2000
-2.9929 -0.9511 0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7202 1.3266 3.5996 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1220 5.8718 -1.4020 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2667 -2.8911 -0.9094 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0499 -2.5200 2.5158 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1416 -5.2556 2.4463 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7443 -6.4380 -0.1613 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0493 -0.9960 0.9046 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2220 -3.8588 -3.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3769 0.4237 -0.4399 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5912 0.7261 0.5096 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9390 0.3664 0.4036 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1857 1.6744 1.2614 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7855 0.5141 -0.4535 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8422 -0.9139 -1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4227 2.1353 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1295 2.2476 1.9089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3703 -0.7504 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9220 2.8176 0.4681 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1850 -0.0560 -0.4152 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2345 1.4067 -1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7437 -0.2643 1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1712 0.3858 0.1688 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9468 2.3510 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5915 3.8702 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0548 1.0554 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0564 1.2247 2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8439 3.4354 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0818 5.0979 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2775 4.8476 -0.8770 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1222 -0.3464 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7032 1.7715 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2901 3.2913 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8847 3.2899 -2.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5698 -2.3035 0.1868 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5017 -0.5468 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8727 -3.0584 1.4811 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5880 -4.5531 1.3326 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6206 -0.1116 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8696 -4.2421 -1.1503 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2207 -5.1130 0.0584 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0362 -0.2771 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5844 -4.7135 -2.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6601 1.0985 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8628 -1.0688 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7909 -0.4451 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8282 1.3492 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6467 -1.7554 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3508 -1.1464 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 2.8966 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2423 2.3964 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 1.7505 2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0019 3.3006 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8232 -1.6732 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6258 -0.6477 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1495 3.3601 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8648 -0.5871 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1523 2.4498 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6376 1.1636 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0807 1.3579 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0072 -1.2792 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5232 0.0786 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8420 -0.3535 2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1509 -0.2237 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9177 4.2079 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4520 3.4197 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8178 0.7519 -1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0497 0.8191 2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0064 5.4717 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3591 5.9159 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3071 4.9617 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1711 0.2018 -1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7765 -1.3562 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6247 2.4810 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7569 1.7320 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1829 2.1840 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9490 4.0558 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3425 3.3811 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7171 2.3169 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4567 4.1010 -3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3596 2.3553 -3.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8739 3.3115 -3.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4916 -2.3470 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5634 -1.0886 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7077 6.7274 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9127 -2.8937 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5097 -4.7504 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5201 0.4220 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7888 -4.2579 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3088 -5.1731 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1204 -2.6567 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3061 -5.7392 -2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6711 -4.6528 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0988 -5.0851 2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7810 -6.3940 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6821 1.0007 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6934 1.7032 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0966 1.6523 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8892 -1.2118 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9056 -0.5667 -2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4454 -2.0721 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9734 -1.0792 1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6910 -4.1741 -4.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 35 1 0 0 0 0
2 27 2 0 0 0 0
3 30 1 0 0 0 0
3 85 1 0 0 0 0
4 35 1 0 0 0 0
4 40 1 0 0 0 0
5 37 1 0 0 0 0
5 91 1 0 0 0 0
6 38 1 0 0 0 0
6 94 1 0 0 0 0
7 41 1 0 0 0 0
7 95 1 0 0 0 0
8 42 1 0 0 0 0
8102 1 0 0 0 0
9 43 1 0 0 0 0
9103 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 46 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
14 47 1 0 0 0 0
15 18 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 56 1 0 0 0 0
20 26 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 64 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
28 30 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 30 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
31 36 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 37 1 0 0 0 0
35 83 1 0 0 0 0
36 39 2 0 0 0 0
36 84 1 0 0 0 0
37 38 1 0 0 0 0
37 86 1 0 0 0 0
38 41 1 0 0 0 0
38 87 1 0 0 0 0
39 42 1 0 0 0 0
39 88 1 0 0 0 0
40 41 1 0 0 0 0
40 43 1 0 0 0 0
40 89 1 0 0 0 0
41 90 1 0 0 0 0
42 44 1 0 0 0 0
42 45 1 0 0 0 0
43 92 1 0 0 0 0
43 93 1 0 0 0 0
44 96 1 0 0 0 0
44 97 1 0 0 0 0
44 98 1 0 0 0 0
45 99 1 0 0 0 0
45100 1 0 0 0 0
45101 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7S,8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
4.2 InChl
InChI=1S/C36H58O9/c1-20(9-8-13-32(2,3)43)21-12-14-35(7)30-24(44-31-29(42)28(41)27(40)25(18-37)45-31)17-23-22(10-11-26(39)33(23,4)5)36(30,19-38)16-15-34(21,35)6/h8,13,17,19-22,24-31,37,39-43H,9-12,14-16,18H2,1-7H3/b13-8+/t20-,21-,22-,24+,25-,26+,27-,28+,29-,30+,31-,34-,35+,36-/m1/s1
4.3 InChlKey
BOHOBTRHAFBJOW-MLFDEFIASA-N
4.4 Canonical SMILES
CC(CC=CC(C)(C)O)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)OC5C(C(C(C(O5)CO)O)O)O)C=O)C)C
4.5 lsomeric SMILES
C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=O)C)C
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
