3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-3.0027 0.1420 -1.8439 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9289 2.4626 -0.9332 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1709 -0.1707 0.5946 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2901 -2.7855 -0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1663 -0.6743 -1.5650 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6975 -0.1847 0.2016 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8628 1.0731 -0.1257 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5343 1.0552 0.5196 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0558 0.2305 -0.4240 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7823 2.2487 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2107 1.7023 0.0259 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9618 -1.3735 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2155 -0.3202 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3893 2.1887 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8427 -0.4343 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7047 -0.3803 0.7843 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5141 -1.3802 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8237 2.1746 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2147 -0.6319 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4448 0.8218 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 -0.3238 2.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3896 -1.6875 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1366 -2.0884 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5520 0.7209 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4913 -1.7947 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1522 -0.5904 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7141 1.1091 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4288 1.2474 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6405 2.5560 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5778 3.1179 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7416 1.7953 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -1.3805 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3594 -2.3261 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9387 3.1602 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4040 2.1081 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8818 -0.6224 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3011 0.4115 2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4647 -1.3134 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9913 -2.3447 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8457 2.4094 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 2.9720 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7872 -0.7602 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7966 2.0396 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8202 -0.3345 2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3126 0.5742 2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2715 -1.1834 2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9714 -2.6109 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3099 -2.5780 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0510 -2.2047 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0399 1.5948 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9327 -2.7599 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0465 -2.4244 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 42 1 0 0 0 0
2 11 1 0 0 0 0
2 43 1 0 0 0 0
3 19 2 0 0 0 0
4 23 1 0 0 0 0
4 52 1 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 25 2 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,10S,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15(19)6-8-20(2)16(14)10-17(24)21(20,26)18(25)11-22/h5-7,9,14,16-17,22,24,26H,3-4,8,10-11H2,1-2H3/t14-,16+,17-,19+,20+,21+/m1/s1
4.3 InChlKey
NBMLXCZPHIKRLO-OWHLRFHBSA-N
4.4 Canonical SMILES
CC12CC=C3C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC43C
4.5 lsomeric SMILES
C[C@]12CC=C3[C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C
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
