3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
6.0661 0.7412 -1.4709 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -0.2857 0.6453 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2694 1.6138 -1.9513 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0067 -1.1080 -1.4777 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4021 -2.0634 0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2161 -3.5745 -0.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9806 1.1904 -0.3987 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1601 1.2204 0.9072 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4104 1.0371 0.1878 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3303 1.5320 0.6794 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4178 2.0230 1.3906 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9381 2.1631 1.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4330 0.0143 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9017 0.7315 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8552 2.5043 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1149 1.2578 1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4396 0.8193 -0.6928 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0758 0.0362 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5190 1.3291 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3146 1.6084 2.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6175 1.4511 1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1168 0.5985 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7984 2.2269 -1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9783 -0.1515 -1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9201 1.2455 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0635 -0.3275 0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6811 -1.2552 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9195 -1.0762 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5328 -1.2238 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2388 -2.5553 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8584 -2.8573 1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5527 -4.2380 1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7866 -4.6273 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2167 0.2211 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4417 2.5995 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7565 3.0141 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6112 3.2010 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 1.9048 2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5689 -0.9609 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8575 0.0104 -2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1727 2.3761 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1793 2.8514 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4241 3.3337 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7635 1.9249 2.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9241 0.2317 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4706 -0.5472 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3750 1.6247 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1866 2.3099 3.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0607 0.6136 2.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8467 2.5055 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1185 1.1945 2.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3391 2.4094 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8832 2.3448 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4609 3.0336 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5936 -0.0638 -2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9986 0.4925 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2227 2.2244 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5095 -0.4663 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2656 -1.7238 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7925 -2.2087 2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2050 -4.8703 2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6998 -5.5670 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 9 1 0 0 0 0
2 27 1 0 0 0 0
3 19 2 0 0 0 0
4 27 2 0 0 0 0
5 29 2 0 0 0 0
6 30 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 18 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 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 21 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 46 1 0 0 0 0
19 25 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 26 2 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 28 2 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 29 1 0 0 0 0
26 58 1 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 59 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
32 33 2 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8S,10S,13S,14S,16R,17R)-17-(2-chloroacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
4.2 InChl
InChI=1S/C27H29ClO5/c1-16-13-21-19-7-6-17-14-18(29)8-10-25(17,2)20(19)9-11-26(21,3)27(16,23(30)15-28)33-24(31)22-5-4-12-32-22/h4-5,8-10,12,14,16,19,21H,6-7,11,13,15H2,1-3H3/t16-,19-,21+,25+,26+,27+/m1/s1
4.3 InChlKey
GSJLBVBYMSNTPZ-XACSLSAESA-N
4.4 Canonical SMILES
CC1CC2C3CCC4=CC(=O)C=CC4(C3=CCC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)C
4.5 lsomeric SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2([C@]1(C(=O)CCl)OC(=O)C5=CC=CO5)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
