3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 91 0 1 0 0 0 0 0999 V2000
5.4168 -4.2423 -0.2968 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3783 3.3444 0.4682 N 0 0 1 0 0 0 0 0 0 0 0 0
2.4394 -0.3970 0.3157 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4075 1.3630 -1.9456 N 0 0 2 0 0 0 0 0 0 0 0 0
1.7484 -3.1164 -1.2170 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.3896 -0.2196 1.7220 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4974 3.0581 -0.0194 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7161 2.0305 0.6896 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5126 1.9188 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2149 4.4316 -0.0786 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4710 4.4431 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6355 2.9352 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7129 0.9314 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3422 1.5777 -0.9206 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6570 3.4482 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0824 1.0922 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6976 2.4355 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9358 1.4724 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6699 -0.1862 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6176 -1.1022 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6802 5.5726 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9575 -0.0187 -1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 0.3194 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8287 -2.4717 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6816 -3.4538 -0.1235 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3594 -0.3595 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8042 -3.4896 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9934 -0.6605 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9514 1.6381 -3.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3867 -3.2315 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1500 -2.9174 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2278 -1.3725 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4378 -3.6253 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9966 6.5916 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2172 -2.0276 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2297 -1.2617 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 -3.6426 -2.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0139 -2.3773 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9838 -2.1073 2.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7719 -3.2290 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7559 -3.0940 1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8924 2.9634 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3692 1.9629 1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8462 1.9119 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0491 0.9478 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5516 4.5869 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9886 5.4008 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1911 4.3900 1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3653 3.7426 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2019 3.0661 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6275 0.7626 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4901 3.2838 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0820 4.4532 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5435 2.3805 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0817 2.7810 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4833 2.3857 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1450 1.3145 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5145 -0.7932 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0947 5.5604 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2150 -0.7482 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8361 -0.0850 -2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0315 -4.4794 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0864 -2.7747 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8554 -4.4900 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8355 0.0211 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7699 2.7067 -3.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7266 1.3720 -4.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0431 1.0794 -3.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3475 -3.8223 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1123 -2.1782 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3725 -4.7160 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3762 -3.1654 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1991 0.0933 2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6504 7.3840 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6144 6.6545 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2393 -2.3913 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4477 -3.3537 -3.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2469 -4.7353 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1338 -3.2253 -2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0367 -2.4950 -1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9718 -2.0045 3.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8477 -4.7638 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3798 -4.0045 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3524 -3.7666 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
1 82 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
3 58 1 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
4 29 1 0 0 0 0
5 25 1 0 0 0 0
5 33 1 0 0 0 0
5 37 1 0 0 0 0
6 23 1 0 0 0 0
6 36 1 0 0 0 0
6 73 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 42 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 43 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
10 46 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 14 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 16 2 0 0 0 0
14 18 1 0 0 0 0
14 51 1 0 0 0 0
15 17 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 23 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 20 2 0 0 0 0
19 28 1 0 0 0 0
20 24 1 0 0 0 0
21 34 2 0 0 0 0
21 59 1 0 0 0 0
22 26 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 26 2 0 0 0 0
24 25 1 0 0 0 0
24 31 2 0 0 0 0
25 27 1 0 0 0 0
25 62 1 0 0 0 0
26 32 1 0 0 0 0
27 30 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 35 2 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 33 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
32 38 2 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
36 39 2 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
38 40 1 0 0 0 0
38 80 1 0 0 0 0
39 41 1 0 0 0 0
39 81 1 0 0 0 0
40 41 2 0 0 0 0
40 83 1 0 0 0 0
41 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,12bS)-3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-2-[[(3S)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-3-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-ol
4.2 InChl
InChI=1S/C35H43N5O/c1-4-21-19-40-15-13-26-25-11-12-32(41)33(30-10-7-14-38(30)2)35(25)37-34(26)31(40)17-22(21)16-23-18-29-27(20-39(23)3)24-8-5-6-9-28(24)36-29/h4-6,8-9,11-12,21-23,30-31,36-37,41H,1,7,10,13-20H2,2-3H3/t21-,22-,23-,30+,31-/m0/s1
4.3 InChlKey
ZCBSLYDVSNAXCN-FCOHWGBESA-N
4.4 Canonical SMILES
CN1CCC[C@@H]1C2=C(C=CC3=C2NC4=C3CCN5[C@H]4C[C@@H]([C@H](C5)C=C)C[C@H]6CC7=C(CN6C)C8=CC=CC=C8N7)O
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
