3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 1 0 0 0 0 0999 V2000
0.9196 2.4875 -0.8897 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.4200 -3.3302 -0.8727 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0153 0.3801 0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9092 -1.3680 -0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7048 -2.2595 1.7968 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0557 -0.5586 0.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3639 4.5921 -1.4169 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 -2.2702 -2.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2333 1.0780 -1.3598 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1456 -4.5079 -1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8372 -0.5115 0.8578 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4442 0.8387 1.5012 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0746 1.0834 1.5190 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6643 1.0651 0.0522 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3812 -0.4361 1.0498 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2102 0.8428 2.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3305 -0.5063 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5440 0.1163 2.4999 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1879 -0.2136 -0.7238 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2431 1.3074 0.0863 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4346 2.3744 2.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2733 -1.7450 1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9379 2.6428 2.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5131 2.5921 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0887 -1.7440 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7541 1.0220 2.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0485 0.1751 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8174 1.3962 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1916 3.6411 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9861 -2.3573 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4947 2.4395 -1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3602 0.2164 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7357 3.6335 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1052 -2.3216 -1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8986 1.1210 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8665 -3.4691 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2833 2.0469 -1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3758 -3.7042 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3057 2.6088 -2.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4728 1.9862 -2.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0086 -4.9685 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8407 -5.4161 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8968 1.6502 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5342 0.2675 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6596 0.2958 3.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3670 1.8624 3.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5411 -1.4701 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8749 0.2462 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6263 -0.6993 3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3923 -0.0375 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1008 2.2974 3.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9052 3.2351 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7366 -1.8853 2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8007 -1.6827 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 -2.6675 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4451 1.9012 2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1211 3.6158 2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7745 1.8648 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7151 1.4547 3.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6955 0.4714 2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5894 -0.1739 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1862 -0.6952 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0622 0.5123 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6811 0.5367 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3599 4.5380 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1245 -3.0277 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 -1.6208 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8852 2.4339 -2.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2307 2.2920 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3040 -3.0522 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2047 3.3720 -3.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5021 2.0721 -2.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5225 -5.4887 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1398 -6.3111 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 30 1 0 0 0 0
3 15 1 0 0 0 0
3 32 1 0 0 0 0
4 19 1 0 0 0 0
4 34 1 0 0 0 0
5 25 2 0 0 0 0
6 32 2 0 0 0 0
7 33 2 0 0 0 0
8 34 2 0 0 0 0
9 35 1 0 0 0 0
9 40 1 0 0 0 0
10 36 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
13 44 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 26 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
20 24 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 29 2 0 0 0 0
25 30 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 31 2 0 0 0 0
28 64 1 0 0 0 0
29 33 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 33 1 0 0 0 0
31 68 1 0 0 0 0
32 35 1 0 0 0 0
34 36 1 0 0 0 0
35 37 2 0 0 0 0
36 38 2 0 0 0 0
37 39 1 0 0 0 0
37 69 1 0 0 0 0
38 41 1 0 0 0 0
38 70 1 0 0 0 0
39 40 2 0 0 0 0
39 71 1 0 0 0 0
40 72 1 0 0 0 0
41 42 2 0 0 0 0
41 73 1 0 0 0 0
42 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] furan-2-carboxylate
4.2 InChl
InChI=1S/C32H32Cl2O8/c1-18-14-22-21-9-8-19-15-20(35)10-11-29(19,2)31(21,34)26(41-27(37)23-6-4-12-39-23)16-30(22,3)32(18,25(36)17-33)42-28(38)24-7-5-13-40-24/h4-7,10-13,15,18,21-22,26H,8-9,14,16-17H2,1-3H3/t18-,21+,22+,26+,29+,30+,31+,32+/m1/s1
4.3 InChlKey
MJDGUHJEIVTMQZ-VYYCQGSCSA-N
4.4 Canonical SMILES
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)OC(=O)C6=CC=CO6)Cl)C
4.5 lsomeric SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)C5=CC=CO5)C)OC(=O)C6=CC=CO6)Cl)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
