3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-5.2890 0.8670 0.5299 S 0 0 0 0 0 0 0 0 0 0 0 0
6.9377 -1.4299 0.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1695 -0.1623 -0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2760 2.0633 -0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1522 0.9367 1.9717 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3481 -2.0609 -1.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2708 1.3576 -0.3686 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6744 1.4748 0.2361 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5841 0.0793 0.2135 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5685 0.2557 -0.0785 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1117 -0.0895 -0.3169 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6642 1.2207 0.0358 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8742 0.7236 0.6097 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4730 -1.1823 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9155 -0.9818 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4334 2.6147 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5478 2.6674 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0108 2.4687 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9743 2.2188 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 -1.2685 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1554 1.1443 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7939 0.0093 -1.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1049 -0.3763 -1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1373 -0.0583 0.2790 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0982 -1.3540 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8229 -0.0406 0.3820 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3443 0.4682 1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6075 -2.3291 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8242 0.0501 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3039 -3.7237 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3551 -0.8130 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5058 0.2665 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5677 -1.4596 0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7185 -0.3801 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2494 -1.2430 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5464 -1.9339 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3620 1.2653 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5397 1.5333 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5038 0.2395 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6159 1.3447 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7171 0.6635 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0408 -2.0161 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4998 -1.5006 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8962 -0.8832 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4871 -1.8892 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8819 3.4826 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4357 2.8331 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2634 3.5726 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4814 2.8915 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 3.3635 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0447 2.4361 -1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3605 2.8047 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6427 2.3871 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4681 -1.1638 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1425 -2.2251 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6436 2.0743 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3126 1.0901 -1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3887 -0.8958 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8592 -0.1335 -2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3207 0.8367 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5610 -1.3465 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9071 -0.4100 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6484 0.3777 -2.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3474 0.0539 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2647 -1.6628 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5486 -2.1501 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8106 0.1239 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1855 0.3961 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5681 1.5090 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2344 -0.1303 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8670 -4.4359 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6055 -3.8458 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2371 -3.9284 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8382 -1.0032 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1075 0.9288 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9713 -2.1297 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2404 -0.2031 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3763 -1.3227 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6931 -2.1170 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5796 -2.9085 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 29 1 0 0 0 0
2 24 1 0 0 0 0
2 28 1 0 0 0 0
3 26 1 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 37 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 23 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
12 40 1 0 0 0 0
13 19 1 0 0 0 0
13 24 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 25 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 26 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 27 1 0 0 0 0
24 64 1 0 0 0 0
25 26 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 33 1 0 0 0 0
31 74 1 0 0 0 0
32 34 2 0 0 0 0
32 75 1 0 0 0 0
33 35 2 0 0 0 0
33 76 1 0 0 0 0
34 35 1 0 0 0 0
34 77 1 0 0 0 0
35 36 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
4.2 InChl
InChI=1S/C30H44O5S/c1-19-6-9-24(10-7-19)36(32,33)35-23-14-16-29(4)22(18-23)8-11-25-27-13-12-26(20(2)34-21(3)31)30(27,5)17-15-28(25)29/h6-7,9-10,20,22-23,25-28H,8,11-18H2,1-5H3/t20?,22-,23-,25-,26+,27-,28-,29-,30+/m0/s1
4.3 InChlKey
VNQFLUYHHKUWIZ-FCHCSUMCSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@H]4CC[C@@H]5C(C)OC(=O)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
