3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
4.4464 -1.8611 -0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2287 -1.1791 1.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1768 1.6948 -0.9581 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0953 -0.8451 0.1856 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5870 0.5654 0.5494 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9259 0.6181 0.7746 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6552 0.1332 -0.5114 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6122 -0.5468 0.1012 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4433 -1.2453 -1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5139 1.0050 1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0926 -1.2064 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2122 0.1304 -0.3193 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8719 0.3772 1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3875 2.0377 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5424 -1.7507 0.0642 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7961 -1.9208 1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7041 1.3719 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9065 -0.0033 -1.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8707 2.2201 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1910 1.6317 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9915 -1.4012 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6117 -1.0313 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4166 0.2398 -1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5376 -2.3704 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7593 1.5685 -1.0077 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6166 -0.3073 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0330 0.0890 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7458 1.1362 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9038 -3.0094 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9324 2.4340 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1699 1.4254 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8009 1.2381 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1710 -0.0290 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4304 0.8835 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7867 0.0643 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7696 -0.5715 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7289 -2.2561 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5843 2.0954 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1677 0.6331 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 -2.0449 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4893 -1.3896 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2351 -0.1687 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5944 1.1661 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0692 2.2663 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9121 2.7794 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2275 -2.5218 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3290 -1.7379 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2666 -1.9824 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0822 -2.9177 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4731 0.7441 -2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7099 -0.9718 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2720 3.1049 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4357 2.6062 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6954 0.8932 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6100 -2.3057 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0425 -1.1079 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9797 -0.5675 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7917 0.2538 -2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5835 -1.6175 -2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6486 -2.9837 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3909 -3.0456 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3700 2.3962 -1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6704 -0.6556 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9907 0.5850 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9914 0.4538 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6518 -0.8178 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3801 2.5467 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8039 0.7527 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5573 -3.5865 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0553 -3.6360 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4765 -2.6999 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7392 2.7988 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4712 3.2196 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9729 2.3022 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1733 1.8313 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6627 2.1493 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7699 0.5094 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 29 1 0 0 0 0
2 22 2 0 0 0 0
3 25 1 0 0 0 0
3 67 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 34 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 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 22 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 19 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 21 1 0 0 0 0
15 24 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 23 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
20 25 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 26 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
23 25 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
26 27 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
4.2 InChl
InChI=1S/C28H46O3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(29)13-16-28(20,26(30)31-5)25(22)14-15-27(23,24)4/h9,18-19,21-25,29H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,27-,28-/m1/s1
4.3 InChlKey
RJUFSIGCWNUVCK-ROUDTPAMSA-N
4.4 Canonical SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C(=O)OC)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
