3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-4.9829 2.4442 -0.3090 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.2146 1.2439 0.4561 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6154 -0.5951 -0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8398 0.5976 0.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2171 -0.4761 -0.6979 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7389 -0.7955 -0.4410 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0124 0.4034 0.2036 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2644 0.6307 -0.3939 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0631 1.9217 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2581 -1.5920 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5666 1.7369 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6037 -0.8483 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4169 -2.0446 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9196 0.2110 1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5094 0.1696 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0866 -2.3512 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0032 -1.1507 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4252 1.2227 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3881 -1.3814 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7991 0.9766 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2806 -0.3232 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2241 -0.0533 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3137 -0.9712 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1468 0.4013 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2662 1.1758 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5130 2.5408 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1437 2.5181 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1794 -2.1975 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1692 -2.2650 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0269 2.5928 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4376 1.7973 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2417 -1.2712 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1531 -0.9450 -1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7160 -1.8995 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9639 -2.9202 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4158 1.0000 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9420 0.0605 2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4896 -0.7090 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3668 -2.9435 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2630 -2.9792 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0868 1.1459 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0747 2.2480 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7691 -2.3976 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0944 0.2446 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 8 1 0 0 0 0
2 41 1 0 0 0 0
3 21 1 0 0 0 0
3 44 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 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 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 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9R,13S,14S,17S)-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C18H23BrO2/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19)9-13(10)11/h8-9,11-12,14,17,20-21H,2-7H2,1H3/t11-,12+,14+,17+,18+/m1/s1
4.3 InChlKey
SORISAYAZBCIQH-LHNYJSQHSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H]3[C@@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)Br)O
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
