3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
100106 0 1 0 0 0 0 0999 V2000
-5.9792 -1.2548 -1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9371 2.9464 1.3153 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7302 0.8844 -0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4862 -0.6202 -0.0257 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6082 0.4724 1.3091 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3663 -2.7902 -0.7822 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5373 -2.2539 -0.7121 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7635 -1.3056 0.6272 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1699 -0.0345 -0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6951 -0.0484 1.7039 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8289 0.4043 -0.7775 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1977 -0.4514 -0.2387 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8931 -0.0378 -0.9790 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0548 1.0240 -0.2085 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0603 0.7572 0.2279 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7393 1.4357 -0.9781 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9109 0.1558 -1.3230 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1693 1.7881 0.9844 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9417 2.2205 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0525 0.0996 1.2446 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9902 -1.2633 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 -1.2626 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7491 -0.8830 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2208 -0.9997 1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8351 2.3916 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8011 1.4514 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2579 -0.4891 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0734 2.1994 -2.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2122 1.7444 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 0.4967 0.7289 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3067 -0.4870 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5604 0.2895 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4656 -1.7121 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8279 0.0069 0.2081 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8578 -1.8060 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6760 -0.0329 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9238 -0.8871 -0.8627 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7227 -0.3795 1.6024 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6690 -0.4285 0.3939 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4035 0.1818 2.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0096 -0.6199 0.5457 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1218 -1.6372 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4969 -0.9952 0.6531 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4031 0.6823 -0.8846 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5852 -0.2801 -0.6980 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3965 1.3276 -2.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2144 0.4067 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7424 0.5608 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0883 0.4487 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8232 1.3692 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3788 2.9332 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2586 2.7860 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3644 0.8234 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0939 -0.9531 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8972 -2.3373 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7883 -1.8429 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6018 -1.9352 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1540 -1.7879 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0016 -0.4976 -3.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7653 -1.9238 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8750 -0.6313 2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3819 3.2912 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0180 2.7563 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4592 2.2486 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4130 0.7591 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0983 1.9060 -1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3646 -1.3284 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 -0.9120 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1639 2.3905 -2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5250 3.1749 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7591 1.6524 -2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4503 2.4770 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9922 1.4955 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9004 0.0277 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5599 -2.1272 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3596 3.5505 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4810 1.1769 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9370 0.5724 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7646 -2.5249 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4702 -1.0076 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9755 0.9881 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0676 -0.4157 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5811 -0.8343 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3554 -1.3837 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0065 0.6021 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7757 1.1963 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6874 0.2533 3.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2389 -0.4476 3.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0659 -2.5152 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0292 0.1682 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9965 -2.0584 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0281 -2.4696 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2918 -1.7438 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4375 1.4898 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5617 -1.0348 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2970 1.9254 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5217 1.9774 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3258 0.5678 -3.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6320 -0.5296 2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5351 -0.2545 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 75 1 0 0 0 0
2 18 1 0 0 0 0
2 76 1 0 0 0 0
3 30 1 0 0 0 0
3 34 1 0 0 0 0
4 32 1 0 0 0 0
4 35 1 0 0 0 0
5 34 1 0 0 0 0
5 38 1 0 0 0 0
6 35 2 0 0 0 0
7 37 1 0 0 0 0
7 89 1 0 0 0 0
8 39 1 0 0 0 0
8 41 1 0 0 0 0
9 41 1 0 0 0 0
9 44 1 0 0 0 0
10 43 1 0 0 0 0
10 99 1 0 0 0 0
11 45 1 0 0 0 0
11100 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 47 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 48 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
16 28 1 0 0 0 0
17 23 1 0 0 0 0
17 27 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
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 24 1 0 0 0 0
20 31 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 29 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 30 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 30 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 35 1 0 0 0 0
33 79 1 0 0 0 0
34 36 1 0 0 0 0
34 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 39 1 0 0 0 0
37 83 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
38 84 1 0 0 0 0
39 85 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
40 88 1 0 0 0 0
41 42 1 0 0 0 0
41 90 1 0 0 0 0
42 43 1 0 0 0 0
42 91 1 0 0 0 0
42 92 1 0 0 0 0
43 45 1 0 0 0 0
43 93 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
44 94 1 0 0 0 0
45 95 1 0 0 0 0
46 96 1 0 0 0 0
46 97 1 0 0 0 0
46 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-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/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3/t17-,18-,20-,21+,22-,23-,24+,25+,26+,27-,29+,30+,31-,32-,33+,34+,35+/m1/s1
4.3 InChlKey
NTSBMKIZRSBFTA-AIDOXSFESA-N
4.4 Canonical SMILES
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CCC4(C(C3)CCC5C4CC(C6(C5(CCC6C7=CC(=O)OC7)O)C)O)C)C)O)O
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]5[C@@H]4C[C@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)C)C)O)O
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
