3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-6.0597 0.5801 -0.7034 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.9790 -1.5348 -0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 2.9915 2.4743 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6198 3.2249 -1.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5073 -2.8977 1.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6677 -1.8709 1.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6300 1.6576 0.5059 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4452 0.7739 -0.4510 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1701 1.4620 0.1363 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8260 2.1991 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8428 -0.0010 -0.3696 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3714 -0.5946 0.1461 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8539 -0.9953 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5046 2.5391 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8533 1.6796 2.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6593 -0.1456 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5527 0.9215 -0.7173 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0223 2.3797 -0.5674 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9329 -0.2831 -1.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 0.8628 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1760 -1.1299 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5543 -0.5742 -0.0535 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6439 -1.3203 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9863 -0.5212 0.5092 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6005 -1.3152 -1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5088 -2.6453 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5912 -1.9061 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1089 -3.5366 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2498 0.7027 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 1.5448 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7522 2.3684 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6564 2.9257 -0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8902 -0.6128 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6795 -2.0221 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6480 -0.9952 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7896 3.5353 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8292 2.5191 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8814 1.4054 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1846 0.9927 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5824 0.6990 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3204 2.7669 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9308 -0.5545 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5943 0.5519 -2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3101 -1.1483 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1043 1.3883 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5968 1.4477 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5257 -1.8648 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8311 -2.3993 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 -0.9991 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7669 2.9941 3.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3067 4.1313 -1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0237 0.0056 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1705 -0.7903 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9930 -2.3333 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5929 -1.4361 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9944 -2.2719 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8961 -2.6518 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3359 -3.8535 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9121 -3.0089 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5290 -4.4255 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0384 -2.7689 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 12 1 0 0 0 0
2 26 1 0 0 0 0
3 15 1 0 0 0 0
3 50 1 0 0 0 0
4 18 1 0 0 0 0
4 51 1 0 0 0 0
5 26 2 0 0 0 0
6 27 1 0 0 0 0
6 61 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1aR,1bS,3R,3aR,5R,7bR,9R,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate
4.2 InChl
InChI=1S/C22H33BrO5/c1-12(26)28-17-9-21(3)14-4-5-20(2,19(23)10-24)7-13(14)16(27)6-18(21)22(11-25)8-15(17)22/h4,13,15-19,24-25,27H,5-11H2,1-3H3/t13-,15+,16-,17-,18+,19+,20-,21+,22+/m1/s1
4.3 InChlKey
NQFSWQKJYOCNSD-XLHHYWFZSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1C[C@@]2([C@H](C[C@H]([C@H]3C2=CC[C@@](C3)(C)[C@H](CO)Br)O)[C@]4([C@H]1C4)CO)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
