3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 91 0 1 0 0 0 0 0999 V2000
4.3723 0.3948 -1.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5872 -1.9352 -1.9092 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3587 -1.6320 2.7352 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9612 -2.8342 1.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7660 -3.7989 -0.7420 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9058 -0.2534 -0.7565 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7792 0.6917 0.1107 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2962 1.5393 -0.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8248 1.8577 -1.8728 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4297 -0.3576 -1.9142 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6445 -0.8891 -0.3319 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7445 1.6605 1.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2871 4.0877 0.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2973 -0.8120 0.4161 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2360 -0.4706 -0.7830 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5014 0.3466 -0.3918 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2923 -0.2533 0.7975 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0071 -1.6515 -0.0216 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6936 -0.9894 -1.2909 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1398 -1.4503 1.5586 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3289 -0.5749 1.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2275 0.9221 1.2293 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4570 0.2334 -1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2266 1.7942 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3071 -0.6206 -2.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0439 -1.6517 1.1807 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3980 2.1937 0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 0.2332 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4038 -3.1070 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0771 -1.5296 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5033 -1.4623 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7195 -0.1485 0.0287 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5496 1.0091 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7661 0.3767 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8061 1.6272 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0560 0.1376 -0.0127 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2308 1.4290 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2612 -0.6507 -0.5232 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5164 -0.2370 0.2443 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4047 1.9902 0.6296 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7010 1.2835 0.2066 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5069 3.5019 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9121 0.1391 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 -1.4178 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5008 -2.4368 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 0.3433 2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8816 -1.0667 2.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4425 0.8672 2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1092 0.4320 -2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0830 1.2059 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2948 1.8807 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1590 2.4867 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 -1.5331 -2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2107 -0.0985 -3.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8089 -0.8137 1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9582 3.0387 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9884 2.5601 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9353 0.7363 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9133 0.9611 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8601 -3.6320 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1048 -3.1424 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4099 -2.3324 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6357 -1.9063 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7868 -1.3726 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1400 -1.4803 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8601 -2.3221 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8279 0.6735 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0174 1.0359 -2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0340 -1.4895 -2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9101 -2.0944 3.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5555 -2.7229 2.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0518 0.8030 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6906 -0.7095 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 -4.7077 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1520 2.1891 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9191 -0.0946 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0915 -1.7303 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4498 -0.5742 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1789 1.7899 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0100 1.5961 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3892 0.6065 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3211 3.9227 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6589 3.7609 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4866 -1.8474 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4852 1.3881 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3723 5.0482 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 68 1 0 0 0 0
2 19 1 0 0 0 0
2 69 1 0 0 0 0
3 20 1 0 0 0 0
3 70 1 0 0 0 0
4 26 1 0 0 0 0
4 71 1 0 0 0 0
5 29 1 0 0 0 0
5 74 1 0 0 0 0
6 32 1 0 0 0 0
6 36 1 0 0 0 0
7 34 1 0 0 0 0
7 37 1 0 0 0 0
8 36 1 0 0 0 0
8 40 1 0 0 0 0
9 37 2 0 0 0 0
10 38 1 0 0 0 0
10 81 1 0 0 0 0
11 39 1 0 0 0 0
11 84 1 0 0 0 0
12 41 1 0 0 0 0
12 85 1 0 0 0 0
13 42 1 0 0 0 0
13 86 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 26 1 0 0 0 0
18 29 1 0 0 0 0
19 25 1 0 0 0 0
19 28 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 27 1 0 0 0 0
22 33 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 31 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 32 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 32 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 67 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 37 1 0 0 0 0
35 75 1 0 0 0 0
36 38 1 0 0 0 0
36 76 1 0 0 0 0
38 39 1 0 0 0 0
38 77 1 0 0 0 0
39 41 1 0 0 0 0
39 78 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
40 79 1 0 0 0 0
41 80 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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/C29H44O13/c1-26-9-17(32)21-16(29(26,39)5-3-15(26)13-6-20(34)40-11-13)2-4-27(38)8-14(7-19(33)28(21,27)12-31)41-25-24(37)23(36)22(35)18(10-30)42-25/h6,14-19,21-25,30-33,35-39H,2-5,7-12H2,1H3/t14-,15+,16+,17+,18?,19+,21+,22?,23?,24?,25?,26+,27-,28+,29-/m0/s1
4.3 InChlKey
ISOBTEVMKDVDAY-JKJOGNRTSA-N
4.4 Canonical SMILES
C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3([C@@H](C[C@@H](C5)OC6C(C(C(C(O6)CO)O)O)O)O)CO)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
