3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-2.5050 3.6881 0.3355 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8582 -0.4427 1.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0171 -0.2551 -1.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0150 -0.0202 0.2061 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9766 0.4400 1.5877 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8299 -1.6261 1.6533 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5137 -0.3544 -0.7549 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7096 0.8555 -0.2065 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2935 0.9318 -0.7944 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4650 -0.3659 -0.3831 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8750 -0.0939 -0.0581 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7604 -1.6388 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6625 2.0309 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9811 -0.2968 -0.7809 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2981 -1.6272 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0630 1.4368 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6983 -0.3251 -2.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4735 2.1588 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6023 0.9374 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6915 -1.6043 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0454 -0.8413 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1678 -0.1515 -2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7788 2.1541 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2102 -1.4854 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8108 0.8677 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6787 -0.3560 0.5716 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9741 -2.3437 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9803 -0.1155 2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8210 -0.5393 3.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9966 -0.7385 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3405 -0.2796 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5960 0.7410 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3727 0.9907 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4439 -0.4139 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 -1.7606 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2522 -2.5269 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5932 2.4329 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4500 2.8515 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2681 -1.7068 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1841 -2.5302 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7088 1.7388 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4521 1.9264 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2718 0.5436 -2.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2294 -1.2150 -2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7494 -0.3050 -2.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0689 3.1015 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4031 -2.4451 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3738 -1.8643 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6690 0.7343 -2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2248 -0.0534 -2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7749 -1.0235 -2.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6560 -2.4317 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5786 -1.3393 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2177 1.7245 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6416 -0.6918 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4850 -2.6955 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9933 -2.7428 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4559 -2.7259 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6833 -1.6223 3.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7229 -0.2754 4.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9690 -0.0208 3.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4245 -0.4408 -0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1215 -0.8589 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4798 0.7766 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 11 1 0 0 0 0
2 28 1 0 0 0 0
3 21 2 0 0 0 0
4 26 1 0 0 0 0
4 30 1 0 0 0 0
5 28 2 0 0 0 0
6 30 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 23 2 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
19 25 2 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 27 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 31 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C25H33ClO5/c1-14(27)25(31-16(3)29)11-8-20-18-13-22(26)21-12-17(30-15(2)28)6-9-23(21,4)19(18)7-10-24(20,25)5/h12-13,17-20H,6-11H2,1-5H3/t17-,18+,19-,20-,23+,24-,25-/m0/s1
4.3 InChlKey
KSCZWFXQKITHSL-OKCNGXCSSA-N
4.4 Canonical SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=C[C@H](CC[C@]34C)OC(=O)C)Cl)C)OC(=O)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
