3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
106112 0 1 0 0 0 0 0999 V2000
-6.6691 -1.3234 0.5876 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8382 0.5214 3.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2226 -0.1028 -0.5788 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0303 0.3992 0.3743 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8947 -0.2868 -2.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2956 -1.8778 0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6586 -2.7802 -0.9808 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9248 -1.5379 1.1356 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5634 1.0020 -0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3411 -0.4978 0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4470 3.1495 -0.1481 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9547 2.5114 1.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9864 -0.0319 0.2831 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0731 -3.0697 -0.4506 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8005 -0.3502 -0.0124 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4015 -0.4759 0.6572 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4268 0.6755 0.2697 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4455 1.0541 0.1488 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0139 0.5345 0.9598 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4204 -0.8792 0.6566 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0967 2.0418 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4281 2.1633 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5886 1.0394 -0.9158 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7663 -1.8573 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8185 -0.5795 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3908 -2.0042 1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0167 0.2105 -2.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9988 1.6065 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9742 -1.0387 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9702 1.3228 1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1203 0.7279 2.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5858 1.4460 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0147 0.0581 -1.2695 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9023 0.4661 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9763 1.3214 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2708 -0.8119 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0992 -0.9758 -1.2822 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6315 -0.8638 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 -1.7212 -0.2907 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0166 -0.7781 0.3420 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7964 0.6753 -1.6959 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7801 0.0116 -0.7226 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5138 1.3434 -2.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9580 0.8037 -0.2928 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3436 -1.9062 2.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7681 1.8828 0.4250 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2676 1.6304 0.2849 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7138 -0.7914 -0.1256 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6218 0.1838 0.6323 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9545 -2.2408 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5766 -0.4221 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 0.6052 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5127 -1.0297 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4520 2.8510 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2547 2.2171 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8625 3.1501 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2204 2.1549 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7892 2.0561 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6860 -2.0454 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4092 -2.6488 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9243 -1.6392 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9077 -0.2153 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5059 -2.0364 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9662 -2.9761 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6537 0.8915 -2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7369 -0.4428 -2.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0773 1.5650 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3879 2.6184 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5060 -2.0238 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8426 -1.0321 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7000 0.5786 1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4424 2.3094 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1614 1.3039 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8143 0.0299 2.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4325 1.7453 2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4412 1.6371 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1727 2.2040 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1508 -0.0186 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4161 -2.2048 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6953 1.8390 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3387 2.0463 -0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9062 0.6519 4.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7357 -1.6785 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5298 -1.7261 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3704 -2.1814 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5037 -0.0504 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2179 1.4523 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4062 -0.6922 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9767 -3.3819 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1792 2.1428 -2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 1.7722 -3.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1010 0.6131 -3.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1249 0.8815 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1221 -2.3793 2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9801 -1.0292 2.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5402 -2.6351 2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4809 1.9324 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6145 1.8861 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8752 -0.7152 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5311 0.0311 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6826 3.1223 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7386 -2.3854 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9839 -2.5490 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6775 2.3000 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0680 0.0604 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2395 -3.9858 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 79 1 0 0 0 0
2 31 1 0 0 0 0
2 82 1 0 0 0 0
3 33 1 0 0 0 0
3 37 1 0 0 0 0
4 35 1 0 0 0 0
4 38 1 0 0 0 0
5 37 1 0 0 0 0
5 41 1 0 0 0 0
6 38 2 0 0 0 0
7 39 1 0 0 0 0
7 89 1 0 0 0 0
8 40 1 0 0 0 0
8 45 1 0 0 0 0
9 42 1 0 0 0 0
9 44 1 0 0 0 0
10 44 1 0 0 0 0
10 48 1 0 0 0 0
11 46 1 0 0 0 0
11101 1 0 0 0 0
12 47 1 0 0 0 0
12104 1 0 0 0 0
13 49 1 0 0 0 0
13105 1 0 0 0 0
14 50 1 0 0 0 0
14106 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 52 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
19 31 1 0 0 0 0
20 26 1 0 0 0 0
20 29 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 27 1 0 0 0 0
23 34 1 0 0 0 0
23 58 1 0 0 0 0
24 26 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 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 32 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 33 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
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 33 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
36 38 1 0 0 0 0
36 83 1 0 0 0 0
37 39 1 0 0 0 0
37 84 1 0 0 0 0
39 40 1 0 0 0 0
39 85 1 0 0 0 0
40 42 1 0 0 0 0
40 86 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
41 87 1 0 0 0 0
42 88 1 0 0 0 0
43 90 1 0 0 0 0
43 91 1 0 0 0 0
43 92 1 0 0 0 0
44 46 1 0 0 0 0
44 93 1 0 0 0 0
45 94 1 0 0 0 0
45 95 1 0 0 0 0
45 96 1 0 0 0 0
46 47 1 0 0 0 0
46 97 1 0 0 0 0
47 49 1 0 0 0 0
47 98 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
48 99 1 0 0 0 0
49100 1 0 0 0 0
50102 1 0 0 0 0
50103 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3R,5S,8S,9R,10S,13S,14R,17S)-14-hydroxy-3-[(2S,3S,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C36H56O14/c1-17-30(50-32-28(42)27(41)26(40)24(14-37)49-32)31(45-3)29(43)33(47-17)48-20-6-10-35(16-38)19(13-20)4-5-23-22(35)7-9-34(2)21(8-11-36(23,34)44)18-12-25(39)46-15-18/h12,17,19-24,26-33,37-38,40-44H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23+,24-,26-,27+,28-,29+,30-,31-,32+,33-,34+,35+,36-/m1/s1
4.3 InChlKey
XTMNBZGYPGOXQO-UKKXKDGESA-N
4.4 Canonical 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)CO)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)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
