3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99103 0 1 0 0 0 0 0999 V2000
4.9613 -0.7931 0.2115 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4423 0.4882 -1.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1044 -3.1451 -0.7741 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9126 -2.7029 -0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3758 -0.0894 1.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9333 3.0735 -0.3807 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6177 1.1197 0.3067 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5202 2.1403 0.6857 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1568 1.5084 1.0532 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6664 0.4453 0.0414 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6987 2.0578 -0.2923 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0795 0.0964 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6906 -0.2318 0.5040 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5041 3.1182 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7827 -0.5734 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9078 3.0832 -1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0859 2.5914 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1659 0.3960 1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6732 0.8082 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7996 1.3869 -1.1039 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3313 -0.9266 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3046 2.0579 1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4475 -1.2863 1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1131 0.3800 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7662 -1.4054 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6632 -0.2670 -0.0456 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6450 2.4458 -1.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5746 0.4300 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1459 -0.7304 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7764 -0.7655 -0.9590 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9037 -1.6246 0.3766 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7835 -1.9152 -1.0018 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2530 -3.0314 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3851 -1.7455 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9023 -1.7288 0.0223 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4120 0.7496 -0.1048 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5049 -0.3264 -0.0952 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8286 -3.0093 1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2703 -3.8134 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1002 -0.4003 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9929 2.1349 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8609 2.7125 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 1.0027 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4564 0.9770 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1662 2.6188 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8943 0.5750 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8234 -0.6871 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7705 2.8304 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2490 4.1317 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0023 -1.1877 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4595 -1.2594 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8277 2.7972 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3754 4.0732 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3274 3.1503 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0811 3.3163 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7378 1.0716 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3520 -0.0021 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7887 -0.4588 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3447 0.7907 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3353 -0.2305 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7271 -1.7873 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0503 2.7575 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1199 -2.1439 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1020 -0.8637 2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3809 -1.6946 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7591 1.2253 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1966 -0.3181 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7918 -2.2301 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1459 -1.8334 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7145 0.5127 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0406 3.1837 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0820 2.9747 -2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5023 1.9761 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7540 0.7718 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0456 -1.0587 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1396 -0.8907 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8924 -1.1615 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2314 -1.9688 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8653 -3.5939 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9145 -2.3871 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4794 -2.2147 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5439 -1.9271 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8949 0.7881 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1098 -0.2629 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1219 -2.5609 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4829 -4.0279 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7949 -2.4514 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6916 -3.3185 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2850 -3.9852 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8252 -4.8046 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7010 0.2323 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1648 -0.5544 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0144 0.1395 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4103 -3.2275 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4742 2.1702 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7167 2.4244 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2618 -2.5393 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8487 -0.1425 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3236 3.9462 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 30 1 0 0 0 0
2 30 1 0 0 0 0
2 36 1 0 0 0 0
3 32 1 0 0 0 0
3 94 1 0 0 0 0
4 35 1 0 0 0 0
4 97 1 0 0 0 0
5 37 1 0 0 0 0
5 98 1 0 0 0 0
6 41 1 0 0 0 0
6 99 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 43 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 44 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 45 1 0 0 0 0
12 15 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 22 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 59 1 0 0 0 0
21 25 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 26 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 26 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 29 2 0 0 0 0
28 74 1 0 0 0 0
29 31 1 0 0 0 0
29 75 1 0 0 0 0
30 32 1 0 0 0 0
30 76 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
31 77 1 0 0 0 0
32 35 1 0 0 0 0
32 78 1 0 0 0 0
33 38 1 0 0 0 0
33 39 1 0 0 0 0
33 79 1 0 0 0 0
34 40 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 37 1 0 0 0 0
35 82 1 0 0 0 0
36 37 1 0 0 0 0
36 41 1 0 0 0 0
36 83 1 0 0 0 0
37 84 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
40 91 1 0 0 0 0
40 92 1 0 0 0 0
40 93 1 0 0 0 0
41 95 1 0 0 0 0
41 96 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14R,17S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26+,27-,28+,29-,30-,31+,32-,33+,34+,35-/m1/s1
4.3 InChlKey
VWDLOXMZIGUBKM-XKLDMFPSSA-N
4.4 Canonical SMILES
CC[C@H](/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C
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
