3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
3.3202 -0.2432 1.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3476 -0.3479 -1.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4034 -0.1421 1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4646 0.6124 1.3332 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8824 -0.3849 -0.7308 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0937 0.8753 -0.2846 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3565 0.8697 -0.7911 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0717 -0.3743 -0.1889 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2794 -0.0304 -0.1573 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1746 -1.6161 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6059 -0.3686 -0.5213 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0146 2.0252 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3131 -1.6784 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4373 1.4772 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9702 -0.5424 -2.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1148 2.1260 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2226 0.9359 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2733 -1.5955 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4062 2.1626 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4089 -0.8569 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8624 -0.4404 -2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8020 -1.5552 0.1359 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4421 0.9575 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2976 -0.2496 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0417 3.5010 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3382 -2.3401 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3775 -2.7476 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4798 0.1255 1.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3794 -0.1548 3.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0463 0.8933 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3424 0.8085 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9977 -0.2859 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2318 -1.6028 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6516 -2.5454 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8346 2.9213 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8763 2.3023 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4034 -1.8986 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7560 -2.5284 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0290 1.6767 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8835 2.0589 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5094 0.2823 -2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9892 -0.5940 -2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4907 -1.4651 -2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5749 3.0629 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9365 -1.6535 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9459 -2.5229 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4953 -1.3818 -2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3820 0.3767 -2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9301 -0.3733 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1672 -1.6057 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8822 1.8625 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9324 3.6495 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3638 4.3352 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3225 3.5808 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7812 -2.8313 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8952 -2.5715 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3570 -2.7406 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1071 -2.7093 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0093 -3.6918 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4712 -2.7604 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5572 0.4215 3.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3101 0.1439 3.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2272 -1.2248 3.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 28 1 0 0 0 0
2 20 2 0 0 0 0
3 24 2 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 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
15 43 1 0 0 0 0
16 19 2 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 23 2 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 27 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 29 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,8R,9S,10R,13S,14S,17R)-17-acetyl-2,6,10,13-tetramethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C25H34O4/c1-14-11-18-19(23(5)13-15(2)22(28)12-21(14)23)7-9-24(6)20(18)8-10-25(24,16(3)26)29-17(4)27/h11-12,15,18-20H,7-10,13H2,1-6H3/t15-,18-,19+,20+,23-,24+,25+/m1/s1
4.3 InChlKey
AQMUMBCTNJGBGC-YXWFNBJOSA-N
4.4 Canonical SMILES
CC1CC2(C3CCC4(C(C3C=C(C2=CC1=O)C)CCC4(C(=O)C)OC(=O)C)C)C
4.5 lsomeric SMILES
C[C@@H]1C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C=C(C2=CC1=O)C)CC[C@@]4(C(=O)C)OC(=O)C)C)C
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
