3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
0.2039 0.8177 1.2532 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9634 -1.8225 2.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8498 2.0955 0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1928 -1.9755 -1.1962 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2204 1.4050 0.8670 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 -0.8634 -0.4749 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4573 -0.5429 0.8347 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7792 -0.8069 0.0234 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4608 0.2880 -0.5389 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9830 0.0438 -0.8825 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0369 0.2068 -1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9548 -0.5898 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2380 -1.4604 1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5481 0.2280 -1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7193 -1.4820 1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8123 -0.0669 0.4249 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8335 -1.4243 -0.8866 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0164 -2.2741 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5718 1.2009 -1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7695 -1.2677 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9282 1.2627 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1836 -1.2660 -1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2402 -1.1288 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6972 2.5294 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4833 2.3830 0.3125 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2722 -1.3232 -0.3180 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7562 -0.7738 -2.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7975 0.1080 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2439 0.1678 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8369 1.5840 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7735 2.3776 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1847 2.3698 1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0335 0.2498 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3615 1.3147 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2784 1.2019 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4398 0.0476 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1538 -1.0924 2.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1593 -2.4814 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7789 -0.6555 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7603 1.0920 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0771 -2.5176 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3434 -0.9345 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8274 -0.3999 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6365 -2.4948 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0937 -2.4430 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3664 -3.0774 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4039 -2.4266 -2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9775 1.3562 -2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5729 0.9135 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3992 -1.8727 2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9524 1.5638 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5825 1.1138 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2465 -1.5270 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6667 -2.1177 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8268 -1.1645 -2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6142 0.9426 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2068 3.2463 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7037 2.9399 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4617 3.3322 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3274 -1.8547 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6523 0.3145 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6680 -0.9695 -2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9590 -1.2020 -2.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7410 0.6372 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1548 0.6387 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3275 2.0445 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8983 -2.8968 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3200 -0.3587 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8918 -0.3980 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3505 3.3063 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2213 1.8089 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7487 2.6447 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1292 2.5794 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6975 3.3256 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2601 1.8190 2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6217 2.2845 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 56 1 0 0 0 0
2 23 2 0 0 0 0
3 25 1 0 0 0 0
3 66 1 0 0 0 0
4 26 1 0 0 0 0
4 67 1 0 0 0 0
5 30 1 0 0 0 0
5 76 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 20 2 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 21 1 0 0 0 0
16 23 1 0 0 0 0
16 43 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 24 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
21 25 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
24 25 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 30 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1
4.3 InChlKey
CRAPXAGGASWTPU-VQOIUDCISA-N
4.4 Canonical SMILES
CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4)O)C)C)O)C(CCC(C)(C)O)O
4.5 lsomeric SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)[C@@H](CCC(C)(C)O)O
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
