3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
100104 0 1 0 0 0 0 0999 V2000
4.5628 -1.7408 -1.1584 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 -3.3473 -0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7637 -1.4970 2.4619 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0628 2.9328 1.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7055 -0.3747 0.8967 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7131 0.4377 -1.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0750 0.1991 2.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5848 2.4222 1.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9860 1.9398 -1.6943 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5612 -0.8780 -0.0955 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1012 -0.8413 -0.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8459 -0.4368 -1.4043 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5282 0.6314 -0.5047 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0915 0.8691 -0.4856 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3754 -0.5966 -0.9348 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2753 1.0102 -1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6653 0.3816 0.8926 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8102 1.1474 -1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8027 -2.1307 0.3666 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7263 -1.2769 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3803 -1.9618 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2452 -1.0748 1.2015 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4607 2.3726 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1017 -1.2888 -2.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7031 -0.5054 -2.0052 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2996 1.3335 2.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8120 0.1298 -1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0450 3.2761 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6435 2.7951 1.7946 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9886 -1.2112 -1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9524 0.9606 -2.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6203 -0.5639 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9060 -1.2883 0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6222 -2.5670 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2173 -2.2187 2.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8062 -3.5379 1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9497 -0.1190 0.2460 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7439 0.8575 1.1158 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0286 1.3106 0.4191 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9226 0.7007 -1.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7488 1.7491 -1.0164 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2820 2.0003 2.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2956 -0.1213 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1196 1.2498 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1765 0.1679 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9005 1.6867 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8634 1.3630 -2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7637 0.3907 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1836 0.6268 -2.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0245 2.2100 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7678 -2.1530 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5257 -2.3398 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2654 -0.7426 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3455 -1.9960 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1669 -2.7944 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7037 -1.7389 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0443 2.7649 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5500 2.4613 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 -2.3272 -2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1537 -1.3160 -2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5795 -0.8770 -3.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4169 -1.0382 -2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2304 1.2672 2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8328 1.0050 2.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7104 -0.9548 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8900 0.3320 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4482 0.4635 -2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3990 4.2922 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9535 3.3246 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2586 -2.6346 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2740 3.4231 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7211 -1.1530 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8323 -2.2830 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8219 -4.0713 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0089 1.6115 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8948 1.0622 -2.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 1.3426 -3.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4980 -2.4229 2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8824 0.4739 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9247 -0.4880 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4043 2.6501 2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4291 -1.6055 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7909 -3.1110 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0342 -1.7373 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3481 -1.5560 2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9478 -3.1281 2.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6772 -3.0870 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5472 -4.4504 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0969 -3.8279 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4904 -1.0705 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1285 1.7258 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7675 0.4973 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4848 -0.2305 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6634 1.0607 -2.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2208 2.7106 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6170 -0.5794 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7819 2.2186 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9613 2.8091 2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8879 1.1050 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5952 1.8556 3.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 70 1 0 0 0 0
2 19 1 0 0 0 0
2 74 1 0 0 0 0
3 22 1 0 0 0 0
3 78 1 0 0 0 0
4 29 1 0 0 0 0
4 81 1 0 0 0 0
5 33 1 0 0 0 0
5 37 1 0 0 0 0
6 37 1 0 0 0 0
6 40 1 0 0 0 0
7 38 1 0 0 0 0
7 96 1 0 0 0 0
8 39 1 0 0 0 0
8 42 1 0 0 0 0
9 41 1 0 0 0 0
9 97 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
10 43 1 0 0 0 0
11 13 1 0 0 0 0
11 20 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 44 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
14 27 1 0 0 0 0
15 21 1 0 0 0 0
15 25 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 22 1 0 0 0 0
17 26 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
20 52 1 0 0 0 0
20 53 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
23 28 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
25 62 1 0 0 0 0
26 29 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
27 67 1 0 0 0 0
28 29 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 71 1 0 0 0 0
30 32 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 33 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
33 34 1 0 0 0 0
33 82 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
34 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
36 89 1 0 0 0 0
37 38 1 0 0 0 0
37 90 1 0 0 0 0
38 39 1 0 0 0 0
38 91 1 0 0 0 0
39 41 1 0 0 0 0
39 92 1 0 0 0 0
40 41 1 0 0 0 0
40 93 1 0 0 0 0
40 94 1 0 0 0 0
41 95 1 0 0 0 0
42 98 1 0 0 0 0
42 99 1 0 0 0 0
42100 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
4.2 InChl
InChI=1S/C33H58O9/c1-17(2)25(42-30-27(38)28(40-6)24(37)16-41-30)8-7-18(3)20-14-22(35)29-32(20,5)12-10-26-31(4)11-9-19(34)13-21(31)23(36)15-33(26,29)39/h17-30,34-39H,7-16H2,1-6H3/t18-,19+,20-,21+,22-,23+,24-,25+,26-,27-,28+,29-,30+,31+,32-,33+/m1/s1
4.3 InChlKey
PBCGIJBWPSEVKN-BMCBYDJPSA-N
4.4 Canonical SMILES
C[C@H](CC[C@@H](C(C)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)OC)O)[C@H]2C[C@H]([C@@H]3[C@@]2(CC[C@H]4[C@]3(C[C@@H]([C@H]5[C@@]4(CC[C@@H](C5)O)C)O)O)C)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
