3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 95 0 1 0 0 0 0 0999 V2000
-2.0313 3.2828 0.0482 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3766 1.3060 -0.4873 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3343 -2.6277 -0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2382 -3.4449 0.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7779 2.7122 -2.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9374 -5.3362 0.8457 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 2.5694 0.7895 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1585 2.0391 -0.0441 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2927 2.1040 1.0276 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4982 2.1223 0.7342 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6807 1.7924 0.4618 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4680 3.3955 1.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6627 0.3297 -0.0816 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0510 3.4339 1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1140 0.5768 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0650 -0.1069 -0.6496 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4738 0.0871 -1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3894 2.9719 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7790 1.9735 1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9994 1.0631 -0.1982 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1170 0.0948 0.4896 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3984 2.4226 1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1501 1.5363 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0578 -1.6215 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8063 -0.3760 0.3734 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4230 0.7002 -1.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5209 -0.3785 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4285 -2.1768 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7321 -1.4620 -0.7657 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4799 -1.8153 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8424 -0.6937 1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2617 -2.8856 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0412 -1.5410 -1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6194 2.1545 -1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9166 -2.8484 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1244 -3.8503 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0981 2.3143 -1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9425 -4.6805 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0485 -5.1374 1.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0867 1.3339 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8989 2.4913 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6943 2.8926 2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8824 4.4081 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 -0.3207 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3393 4.2813 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5834 3.5220 2.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6054 0.4316 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1126 -0.0600 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3841 -0.9825 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6622 0.5733 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4217 4.0269 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3137 2.7570 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4309 2.8675 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5291 1.3959 2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8374 3.0244 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4477 1.1201 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8013 -0.5377 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4458 2.1543 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3937 3.4963 2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0386 1.9160 2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4939 2.2229 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8716 1.6181 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3699 -1.8214 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6811 -2.1895 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8649 -0.3978 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3855 1.7802 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7380 0.4690 -2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4286 0.4760 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1823 -0.3225 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9657 0.2351 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7549 -1.8004 -2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3688 -3.2685 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9739 -1.1262 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8608 -0.7287 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8305 0.0204 2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6371 -1.6495 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8851 -1.8542 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9610 -2.2505 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2876 -0.5852 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2102 -2.2205 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4024 -3.8080 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0257 -2.4526 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4736 -4.7092 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6768 -3.3373 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0946 -4.2560 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2874 2.9929 -2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5492 1.3454 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5402 2.7423 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1539 -4.4430 2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9822 -5.2055 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8075 -6.1278 2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 20 1 0 0 0 0
2 34 1 0 0 0 0
3 30 2 0 0 0 0
4 32 1 0 0 0 0
4 38 1 0 0 0 0
5 34 2 0 0 0 0
6 38 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 40 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 21 1 0 0 0 0
16 24 1 0 0 0 0
16 26 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 23 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 25 1 0 0 0 0
20 56 1 0 0 0 0
21 23 1 0 0 0 0
21 27 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
24 28 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 29 1 0 0 0 0
25 31 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 30 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
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
29 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 35 1 0 0 0 0
32 36 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 37 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
38 39 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
39 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,3R)-4-acetyloxy-2,3,4-trimethyl-1-[(2'R,5R,8S,9R,10R,13R,14R,17R)-2',10,13-trimethyl-3-oxospiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]pentyl] acetate
4.2 InChl
InChI=1S/C33H52O6/c1-19(20(2)29(5,6)38-22(4)35)28(37-21(3)34)32(9)33(39-32)17-14-27-25-11-10-23-18-24(36)12-15-30(23,7)26(25)13-16-31(27,33)8/h19-20,23,25-28H,10-18H2,1-9H3/t19-,20-,23-,25+,26-,27-,28+,30-,31-,32-,33-/m1/s1
4.3 InChlKey
FVZOEIVUTGXCOH-BEEHKQQLSA-N
4.4 Canonical SMILES
C[C@H]([C@@H](C)C(C)(C)OC(=O)C)[C@@H]([C@@]1([C@@]2(O1)CC[C@H]3[C@]2(CC[C@@H]4[C@@H]3CC[C@H]5[C@]4(CCC(=O)C5)C)C)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
