3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 89 0 1 0 0 0 0 0999 V2000
-2.0208 -0.8454 2.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 -1.5320 -2.8818 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3640 -3.2413 -0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7331 3.3042 -0.4178 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6230 2.4102 -2.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6127 -2.2667 0.3806 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9578 2.0274 0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9412 1.4350 -1.8360 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9791 -1.1964 0.9949 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1368 -1.6326 -0.2585 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4430 -1.7105 0.8182 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1284 -1.2724 -0.5373 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2925 -1.2607 0.2053 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1634 -1.8640 2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3140 -1.7603 1.6748 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6654 -0.8966 -1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7514 0.1727 -0.4677 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1204 -1.2856 -1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3616 -1.4591 2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9424 0.3320 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1801 -3.1643 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4542 -1.8181 -0.6127 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3617 0.5536 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2225 -2.3334 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1847 -0.2151 1.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7870 0.4412 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1889 1.8570 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0235 2.7113 -0.3514 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3555 -1.4098 -2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1833 1.9001 -1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8041 -1.4204 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7658 2.7282 2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6848 1.5004 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1051 0.0392 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2642 0.4578 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7067 1.8931 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9531 2.1571 2.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7553 2.9535 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9229 1.7660 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2932 1.9448 -1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 -2.8051 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3869 -0.1691 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3311 -1.3949 3.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4432 -2.9197 2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 -2.7347 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1331 -1.1655 -2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6013 0.1910 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9412 0.8840 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7755 -1.4520 2.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0583 -2.3017 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3415 0.9457 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0561 0.7290 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5098 0.5602 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2070 -3.7953 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3231 -3.4089 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2025 -3.5172 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6772 -2.1935 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0291 -2.3153 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7963 -3.3436 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6608 0.0601 2.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7032 -0.1405 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3724 0.1952 -2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5835 0.0191 2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7648 3.5200 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0676 -0.3611 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6992 -2.0613 -2.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3386 -1.5151 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7562 -3.5497 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6824 2.8946 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2538 3.7094 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0455 2.2729 3.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8692 0.9572 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0524 0.8733 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3030 2.4053 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3620 0.7363 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7348 3.9300 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9809 -0.2861 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3520 3.1667 2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0350 2.0542 2.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7037 1.4680 2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2310 3.9417 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4397 2.7906 -0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8399 3.0147 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6248 2.9762 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9893 1.2466 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2627 1.7349 -2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 63 1 0 0 0 0
2 18 2 0 0 0 0
3 22 1 0 0 0 0
3 68 1 0 0 0 0
4 28 1 0 0 0 0
4 76 1 0 0 0 0
5 30 2 0 0 0 0
6 31 2 0 0 0 0
7 36 1 0 0 0 0
7 39 1 0 0 0 0
8 39 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 41 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 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 23 1 0 0 0 0
17 26 1 0 0 0 0
17 48 1 0 0 0 0
19 25 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 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
21 56 1 0 0 0 0
22 29 1 0 0 0 0
22 31 1 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
26 30 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 32 1 0 0 0 0
27 33 1 0 0 0 0
28 30 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
31 34 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 35 2 0 0 0 0
34 75 1 0 0 0 0
35 36 1 0 0 0 0
35 77 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
39 40 1 0 0 0 0
40 84 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
4.2 InChl
InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19,21-22,25-26,35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1
4.3 InChlKey
WTBZNVRBNJWSPF-DZEACCAPSA-N
4.4 Canonical SMILES
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(=O)C(C4(C)C)O)C)C)C)O)O
4.5 lsomeric SMILES
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC(=O)[C@H](C4(C)C)O)C)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
