3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
2.4727 -0.0273 -1.7756 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9418 1.0034 -1.0542 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3884 -2.0654 1.5180 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7782 1.2519 1.5331 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6756 -1.1066 0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7867 2.3770 -0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3084 -1.0260 -2.0210 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3033 -3.3324 -0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 0.3474 0.7893 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6484 1.4000 0.4413 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0731 0.9508 0.8084 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4535 -0.3841 0.0511 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7120 1.1246 0.3553 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0900 2.6768 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1094 -0.9377 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4177 2.6200 0.7028 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3299 -1.4661 0.2290 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9302 -0.8460 0.4491 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1026 2.0730 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5085 0.0262 2.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5254 1.6292 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8823 0.3370 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0016 0.5639 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2583 3.2499 1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0921 -1.2582 1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3565 -2.0738 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9615 0.2702 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2858 -0.8844 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4320 -2.1415 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 1.6880 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3146 -0.9714 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1226 1.4580 -3.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3152 2.1739 -3.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0629 -2.3899 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5698 -2.4585 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0602 -3.8518 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6304 1.5772 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0940 0.7542 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5568 3.5740 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2544 2.6973 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2385 -0.7603 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8060 -1.7363 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5258 3.2522 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4997 -2.2833 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 2.9384 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0578 2.4275 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9181 0.8538 2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1461 -0.8416 2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4628 -0.2009 2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2176 2.4341 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6292 1.5008 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2799 3.4687 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2652 2.6632 2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8294 4.2248 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1530 -1.3194 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6737 -2.2485 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6255 -0.5523 2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7487 -2.9708 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7242 -2.7748 1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6111 1.1254 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8333 -1.1502 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8835 -1.5148 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6841 -3.0515 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2168 0.3816 -3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2020 1.8206 -3.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2523 1.8283 -3.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3625 1.9872 -4.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2473 3.2554 -3.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9066 -1.7508 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9829 -2.1625 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1531 -3.8690 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6643 -4.1740 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7427 -4.5826 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 30 1 0 0 0 0
3 17 1 0 0 0 0
3 59 1 0 0 0 0
4 23 2 0 0 0 0
5 28 1 0 0 0 0
5 34 1 0 0 0 0
6 30 2 0 0 0 0
7 31 2 0 0 0 0
8 34 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 24 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 27 2 0 0 0 0
23 28 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 29 2 0 0 0 0
26 58 1 0 0 0 0
27 31 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
4.2 InChl
InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1
4.3 InChlKey
KUVIULQEHSCUHY-XYWKZLDCSA-N
4.4 Canonical SMILES
CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC
4.5 lsomeric SMILES
CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC
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
