3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
96102 0 1 0 0 0 0 0999 V2000
-2.6419 -0.6458 -3.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9621 3.3157 -0.9787 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 -0.1404 0.3342 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8037 -4.3726 0.9917 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3319 0.8761 0.5710 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4801 -5.5993 2.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7163 -2.5632 -0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6805 -0.8163 0.9866 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0829 3.2647 1.3035 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4281 4.0920 -0.2933 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 -0.8332 -1.9426 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1181 0.4407 -1.6486 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9747 -1.1923 -0.8262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4758 0.4458 -0.2328 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3634 1.7487 0.0540 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3977 1.9989 -1.0946 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3784 -2.6371 -1.2403 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2932 -1.1516 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 0.1562 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0682 0.6949 -2.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1327 -2.1271 -2.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7293 1.9648 -2.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0718 -3.2813 -1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1065 1.6819 1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 0.9884 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2134 -0.2746 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2388 0.6616 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2464 0.9178 0.3301 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5868 2.9266 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0795 -3.4584 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5527 -3.4837 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5192 -4.2381 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2867 0.1429 1.2113 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6154 -4.8269 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9782 4.4152 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8213 -1.1539 1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6059 -1.9899 0.8071 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4084 3.9959 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9885 0.1525 -0.4766 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6343 -1.1311 0.0699 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0011 1.0996 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0395 3.1598 1.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1399 4.4306 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3640 2.7892 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0784 -3.7216 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0080 3.2779 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8126 1.2919 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2242 -0.3974 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0412 -2.5877 -2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5720 -1.9712 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0373 -1.2978 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2805 0.9673 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 0.0741 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5587 0.7910 -3.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6142 -0.1575 -2.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2629 -2.1512 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7693 -2.2586 -3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4936 2.0732 -3.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 2.8383 -2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2676 -3.9163 -2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5653 -3.9143 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4289 1.4649 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5384 2.6669 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3339 1.2523 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2367 -0.0203 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8244 -0.4060 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9319 0.7818 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8560 -0.4786 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7338 0.7015 2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8432 -0.3585 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7488 1.8808 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8747 3.4445 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1125 0.2038 -3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6084 3.4334 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9813 -2.5074 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0246 -3.8876 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4797 -4.4285 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9457 0.7617 2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9066 4.9736 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6674 5.1261 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9914 -1.7193 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5049 -0.8909 2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1356 -2.7892 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2445 -0.1038 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0743 -1.6911 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7180 1.4719 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4917 1.9795 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5500 0.6088 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5109 2.7924 2.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7038 5.0834 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0981 -1.6522 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8757 2.1377 2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4698 -4.1538 -0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4114 -3.4818 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8144 -4.4717 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0412 3.0177 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 73 1 0 0 0 0
2 16 1 0 0 0 0
2 74 1 0 0 0 0
3 28 1 0 0 0 0
3 33 1 0 0 0 0
4 31 1 0 0 0 0
4 34 1 0 0 0 0
5 33 1 0 0 0 0
5 39 1 0 0 0 0
6 34 2 0 0 0 0
7 37 1 0 0 0 0
7 45 1 0 0 0 0
8 40 1 0 0 0 0
8 91 1 0 0 0 0
9 29 2 0 0 0 0
9 35 1 0 0 0 0
10 43 1 0 0 0 0
10 46 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 47 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
15 29 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
17 23 1 0 0 0 0
17 30 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 27 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 28 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 28 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 34 1 0 0 0 0
32 77 1 0 0 0 0
33 36 1 0 0 0 0
33 78 1 0 0 0 0
35 38 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 37 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 40 1 0 0 0 0
37 83 1 0 0 0 0
38 42 1 0 0 0 0
38 43 2 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 84 1 0 0 0 0
40 85 1 0 0 0 0
41 86 1 0 0 0 0
41 87 1 0 0 0 0
41 88 1 0 0 0 0
42 44 2 0 0 0 0
42 89 1 0 0 0 0
43 90 1 0 0 0 0
44 46 1 0 0 0 0
44 92 1 0 0 0 0
45 93 1 0 0 0 0
45 94 1 0 0 0 0
45 95 1 0 0 0 0
46 96 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-10-(pyridin-3-ylmethyliminomethyl)-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/C36H50N2O8/c1-22-32(40)29(43-3)16-31(45-22)46-25-6-11-34(21-38-19-23-5-4-14-37-18-23)27-7-10-33(2)26(24-15-30(39)44-20-24)9-13-36(33,42)28(27)8-12-35(34,41)17-25/h4-5,14-15,18,21-22,25-29,31-32,40-42H,6-13,16-17,19-20H2,1-3H3/t22-,25+,26-,27-,28+,29+,31-,32+,33+,34-,35-,36-/m0/s1
4.3 InChlKey
RHESVOZCQUDOQI-YLYYHSHDSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2CC[C@@]3([C@H]4CC[C@@]5([C@@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=NCC7=CN=CC=C7)OC)O
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
