3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
-1.2753 2.9028 -0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9908 -3.0306 0.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8154 0.0265 -1.5576 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7661 -0.8399 0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3676 0.5446 0.4373 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6582 -0.7087 -0.1128 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8276 0.2220 0.0451 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5427 -1.8428 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0754 0.5986 0.2312 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9721 -1.2718 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8353 -0.6553 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7683 1.7417 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5361 0.5062 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7176 -0.8057 -0.0678 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9087 1.0880 0.6756 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2219 0.7306 1.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7363 1.7979 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0136 -1.8949 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7375 1.5828 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2581 -0.8281 0.0957 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5608 -1.9440 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 1.0729 1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2998 0.4226 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2612 1.6187 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9776 2.4432 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8511 0.2367 -0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8828 -2.1912 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7769 0.0827 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1323 -0.6043 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6688 -1.0012 -2.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 -0.7370 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9102 0.2926 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4804 -2.7398 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2638 -2.1266 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4155 -1.4351 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5775 -1.8121 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9530 1.7105 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1753 2.6792 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5187 -1.0216 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7034 1.2747 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7576 -0.0363 2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1789 0.6916 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6101 1.7054 2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4308 -2.8786 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0937 -1.7523 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4333 1.3080 -1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4064 2.6123 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5447 -0.5687 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9735 2.0933 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8380 0.4365 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4040 1.0840 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0278 1.1025 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3204 -0.4735 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6461 2.2321 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6103 2.0684 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9199 2.3493 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 3.1052 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9110 2.9654 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5733 -2.5532 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9772 -2.1337 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6065 -2.9398 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8843 0.9977 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0826 -0.5792 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7704 -0.1135 -2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6519 -1.4659 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9904 -1.7195 -2.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 21 2 0 0 0 0
3 26 2 0 0 0 0
4 29 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 22 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 2 0 0 0 0
11 21 1 0 0 0 0
12 17 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
14 39 1 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
20 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 28 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 29 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-5-oxohexan-2-yl]-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7,11-trione
4.2 InChl
InChI=1S/C26H36O4/c1-14(6-7-15(2)27)17-8-9-18-23-21(29)12-19-16(3)20(28)10-11-25(19,4)24(23)22(30)13-26(17,18)5/h14,16-19H,6-13H2,1-5H3/t14-,16+,17-,18+,19+,25+,26-/m1/s1
4.3 InChlKey
MRUYIXAKXOAVNW-XXTZWLNDSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]2CC(=O)C3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)C)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
