3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
-2.5889 -3.1885 -0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0337 0.5490 2.1314 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8611 2.4600 -0.7711 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2644 -2.3083 0.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7168 4.2971 0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0376 -2.1183 -0.7549 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8350 -0.8603 0.1140 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5122 -0.1355 -0.1225 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7490 -1.0826 -0.0040 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1243 -0.3014 -0.1491 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2090 -2.8438 -0.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2287 -3.0062 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5271 -2.2439 -1.0227 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0799 -1.3391 1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1218 0.9890 0.7533 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6046 1.1137 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9223 -2.6125 1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8961 1.8939 0.5325 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3740 -1.7536 -2.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6135 -2.3377 -0.3757 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4094 -0.0060 -1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4430 1.7850 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3252 -1.1247 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6600 0.9054 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6650 -3.3746 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6294 -0.4278 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8784 -1.0336 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2370 3.6722 -0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1310 0.1187 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3948 1.4316 0.3941 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2774 4.1433 -2.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8056 1.9866 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2720 2.4064 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9233 1.0115 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0687 3.3348 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5939 -0.1224 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4837 0.2256 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7588 -1.5296 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1631 -3.9172 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3451 -3.5086 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1173 -3.8286 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4957 -1.8440 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1511 -1.5566 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 -0.5657 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5337 0.8327 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2469 1.7652 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3077 -3.4472 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7876 -2.6130 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9387 2.6941 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7062 -2.6374 -2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5087 -1.3448 -2.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1510 -0.9882 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7254 -2.2158 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5499 0.4435 -2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2581 0.6671 -1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6659 -0.9246 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4659 2.3747 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5245 2.4939 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4159 -3.8523 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0520 1.3356 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6211 1.3985 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6580 -3.5938 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6709 -3.0228 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4999 -4.3160 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5291 -1.0269 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9552 -1.0225 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1229 0.1397 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3444 1.2770 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7544 3.4288 -2.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3153 4.2611 -2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7760 5.1123 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8690 2.1488 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3195 2.6869 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2940 1.9663 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3223 3.3215 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9076 1.4396 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8508 0.0728 -0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8884 0.7769 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9287 3.2616 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0943 3.6727 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4045 4.1154 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 59 1 0 0 0 0
2 15 1 0 0 0 0
2 60 1 0 0 0 0
3 18 1 0 0 0 0
3 28 1 0 0 0 0
4 23 2 0 0 0 0
5 28 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 38 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
10 23 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 25 1 0 0 0 0
20 27 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 24 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
27 29 2 0 0 0 0
27 66 1 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
29 67 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
32 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(5R,6R,10R,11R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-6-yl] acetate
4.2 InChl
InChI=1S/C30H46O5/c1-17(2)18(3)10-11-19(4)22-12-13-23-21-15-26(35-20(5)31)30(34)14-8-9-25(33)29(30,7)27(21)24(32)16-28(22,23)6/h8-11,17-19,21-24,26-27,32,34H,12-16H2,1-7H3/b11-10+/t18-,19+,21?,22+,23?,24+,26+,27?,28+,29+,30-/m0/s1
4.3 InChlKey
MMHYBGXFRDFFFV-JMWDYCTASA-N
4.4 Canonical SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2[C@@]1(C[C@H](C3C2C[C@H]([C@@]4([C@@]3(C(=O)C=CC4)C)O)OC(=O)C)O)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
