3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 91 0 1 0 0 0 0 0999 V2000
1.2400 -0.2196 -2.5567 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0994 2.4054 -1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 -2.4214 -0.4629 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8615 1.4391 0.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2983 -0.4922 0.9290 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1405 -1.5826 0.7220 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9561 -0.2161 -0.4886 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3022 0.6340 -0.5062 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9009 -1.0357 -0.2935 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2905 0.0124 0.5442 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3929 -1.0058 1.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8949 0.2216 -1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2779 -0.7703 -1.6624 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0834 -2.0163 -0.2001 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7990 -1.8650 1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6492 -0.1290 1.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7465 0.6333 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9484 0.5018 -1.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0839 -2.4413 1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7090 0.8043 1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7147 -2.9719 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0352 2.1359 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2222 1.0147 -0.8777 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4607 0.2505 -1.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4258 -1.4242 -0.6144 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8920 1.8197 1.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7189 -0.4697 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7828 -0.2119 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1248 0.4097 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4336 -3.3259 -1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4475 1.6392 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7733 2.3411 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9852 3.5546 1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8212 2.7819 -1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3004 -1.1957 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2424 -0.0678 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4301 -1.0280 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7271 -2.0071 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9842 -1.1003 2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4909 1.2110 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3477 0.3392 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 -1.7061 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8677 -2.8951 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0827 -0.9554 2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3646 -2.5507 2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4244 0.8477 2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3530 -0.6078 2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7261 1.3967 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4985 -0.3291 -2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0465 -3.5376 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9625 -2.1654 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4710 1.5310 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1956 0.6008 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0104 1.3279 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0643 -3.7040 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3021 -3.4271 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 -2.9244 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1372 2.4862 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8432 2.7680 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9329 2.3842 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2911 0.7920 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6490 -0.8242 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8369 0.5230 -2.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3954 -1.0966 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7156 1.5191 2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2034 2.6354 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9077 2.2311 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7003 -1.3526 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4726 -0.7960 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7519 -0.1024 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7988 -0.0754 -3.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0394 0.5832 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8698 -0.4705 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4546 2.5589 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0686 0.6917 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9283 -0.3288 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5368 -3.9495 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5468 -2.7961 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2948 -3.9902 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4928 1.3158 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6227 2.3589 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0168 3.2488 2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9451 4.0414 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1881 4.2951 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8575 1.9237 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9594 3.4047 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7318 3.3580 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6871 1.9042 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 71 1 0 0 0 0
2 23 1 0 0 0 0
2 74 1 0 0 0 0
3 25 1 0 0 0 0
3 30 1 0 0 0 0
4 32 1 0 0 0 0
4 88 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 38 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 19 1 0 0 0 0
14 25 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
15 45 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 27 1 0 0 0 0
18 24 1 0 0 0 0
18 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
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 28 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 29 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 31 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 32 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
34 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-5-hydroxy-1-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
4.2 InChl
InChI=1S/C30H54O4/c1-26(2,33)14-9-10-21(34-8)19-11-16-30(7)25(19)20(31)18-23-28(5)15-13-24(32)27(3,4)22(28)12-17-29(23,30)6/h19-25,31-33H,9-18H2,1-8H3/t19-,20-,21-,22+,23-,24+,25+,28+,29-,30-/m1/s1
4.3 InChlKey
RQLAYFBJTRUEMT-CIUNGYTJSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@H](CCCC(C)(C)O)OC)C)O)C)(C)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
