3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
7.0085 2.0734 1.0877 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8689 1.5109 0.5911 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5513 0.9154 1.9257 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1556 -1.4621 -0.3778 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7792 -0.3292 0.1605 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9972 0.3679 -0.1896 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5071 0.5701 -0.6325 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6131 -1.1152 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3691 -0.2759 0.3811 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1819 -0.9594 -0.0743 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5219 0.9811 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9639 1.2323 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4542 -2.6994 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9778 -2.4404 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9129 0.0043 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8935 2.0637 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0098 -1.7772 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5442 -2.0558 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0510 -1.7287 -1.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6168 -0.0539 1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6868 0.1409 -2.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3841 2.3214 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1573 1.5208 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3422 -0.3103 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7457 -0.6355 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4787 -0.5331 1.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4050 0.1764 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5194 0.8033 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6453 1.3073 -0.1273 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8691 0.4854 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0300 -0.8899 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7155 0.7913 -1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9513 0.7429 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0112 0.0493 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3920 -0.9430 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9051 1.8366 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0937 0.9907 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 2.2951 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0829 1.0961 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 -2.8006 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2214 -3.6403 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4857 -3.0988 -0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3868 -2.6670 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5701 2.4288 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3679 2.6704 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3434 -2.2877 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5262 -2.2522 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2595 -3.1042 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9407 -2.0720 -2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7491 -2.5213 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2896 -0.8543 -2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 0.1562 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2109 0.8154 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9465 -0.8959 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 0.7507 -2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7083 0.2688 -2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4132 -0.9032 -2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7557 2.0828 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5822 3.3856 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3187 -0.2674 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6630 -1.7264 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8095 -0.3979 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4825 -0.2701 -1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3850 -1.6211 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9626 -0.0863 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5442 -0.2971 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4785 0.1377 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3719 2.0730 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6055 -1.6202 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5369 -1.0270 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0886 -1.1329 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5979 1.8290 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4501 0.1436 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7756 0.6374 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 29 1 0 0 0 0
2 30 1 0 0 0 0
3 28 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
8 18 2 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 22 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 23 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
24 27 2 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 28 1 0 0 0 0
27 67 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 68 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,9R,10R,13S,14S,17S)-17-[(E)-3-[(2R)-3,3-dimethyloxiran-2-yl]-3-oxoprop-1-enyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C29H42O3/c1-25(2)22-11-9-20-19(27(22,5)15-14-23(25)31)13-17-28(6)18(12-16-29(20,28)7)8-10-21(30)24-26(3,4)32-24/h8-10,18-19,22,24H,11-17H2,1-7H3/b10-8+/t18-,19+,22+,24+,27-,28+,29-/m1/s1
4.3 InChlKey
DUEPOPBOMAZDCG-QYBRWQKJSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2/C=C/C(=O)[C@H]5C(O5)(C)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
